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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 122, 2024 - Issue 7-8: Tim Lee Memorial Issue
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Tim Lee Memorial Issue

A scientific biography of Dr. Timothy J. Lee

Partha P. Beraa NASA Ames Research Center, Mountain View, CA, USA;b Bay Area Environmental Research Institute, Mountain View, CA, USACorrespondence[email protected]
,
Xinchuan Huanga NASA Ames Research Center, Mountain View, CA, USA;c SETI Institute, Mountain View, CA, USA
,
Ryan C. Fortenberryd Department of Chemistry & Biochemistry, University of Mississippi, University, MS, USA
,
Henry F. Schaefer IIIe Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, USA
&
Martin Head-Gordonf Department of Chemistry, University of California, Berkeley, CA, USA;g Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
Article: e2313816 | Published online: 27 Mar 2024

References

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  • T.J. Lee and H.F. Schaefer, Vibrational frequencies and infrared intensities for H 2CN +, protonated HCN. J. Chem. Phys. 80, 2977–2978 (1984). doi:10.1063/1.447009.
  • J. Breulet, T.J. Lee and H.F. Schaefer, Comparison between the s-cis and gauche conformers of 1,3-butadiene. J. Am. Chem. Soc. 106, 6250–6253 (1984). doi:10.1021/ja00333a024.
  • T.J. Lee and H.F. Schaefer, Systematic study of molecular anions within the self-consistent-field approximation: OH −, CN −, C 2H −, NH 2−, and CH 3−. J. Chem. Phys. 83, 1784–1794 (1985). doi:10.1063/1.449367.
  • G. Fitzgerald, T.J. Lee, H.F. Schaefer and R.J. Bartlett, The open-chain or chemically bonded structure of H 2O 4: The hydroperoxyl radical dimer. J. Chem. Phys. 83, 6275–6282 (1985). doi:10.1063/1.449577.
  • T.J. Lee, A. Bunge and H.F. Schaefer, Toward the laboratory identification of cyclopropenylidene. J. Am. Chem. Soc. 107, 137–142 (1985). doi:10.1021/ja00287a025.
  • T.J. Lee, H.F. Schaefer and E.A. Magnusson, Geometrical structures of four conformers of the phosphocenium ion, P(C 5H 5) 2+: A phosphorus sandwich? J. Am. Chem. Soc. 107, 7239–7243 (1985). doi:10.1021/ja00311a001.
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  • N.C. Handy, R.D. Amos, J.F. Gaw, J.E. Rice, E.D. Simandiras, T.J. Lee, R.J. Harrison, W.D. Laidig, G.B. Fitzgerald and R.J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jørgensen, J. Simons, edited by (D. Reidel, Dordrecht, 1986), pp. 170–191, “The evaluation of M(B)P(T)-2 second derivatives”.
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  • G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice and H.F. Schaefer, The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation: A comparison with configuration interaction (CISD) results. J. Chem. Phys. 86, 2881–2890 (1987). doi:10.1063/1.452039.
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  • T.J. Lee, J.E. Rice, G.E. Scuseria and H.F. Schaefer, Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO) 2 and FNNF and the transition state structure for FNNF cis-trans isomerization. Theor. Chim. Acta 75, 81–98 (1989). doi:10.1007/BF00527711.
  • T.J. Lee and J.E. Rice, Silicocene, (C 5H 5) 2Si: A highly symmetric sandwich compound? J. Am. Chem. Soc. 111, 2011–2017 (1989). doi:10.1021/ja00188a010.
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  • P.R. Taylor, T.J. Lee, J.E. Rice and J. Almlof, The polarizabilities of neon. Chem. Phys. Lett. 163, 359–365 (1989). doi:10.1016/0009-2614(89)85150-4.
  • T.J. Lee, A.P. Rendell and P.R. Taylor, Theoretical investigations of the structures and binding energies of Be n and Mg n(n = 3−5) clusters. J. Chem. Phys. 92, 489–495 (1990). doi:10.1063/1.458570.
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  • M.R.A. Blomberg, P.E.M. Siegbahn, T.J. Lee, A.P. Rendell and J.E. Rice, Binding energies and bond distances of Ni(CO) x, x = 1−4: An application of coupled-cluster theory. J. Chem. Phys. 95, 5898–5905 (1991). doi:10.1063/1.461611.
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  • J.M.L. Martin, P.R. Taylor and T.J. Lee, Accurate ab initio quartic force fields for the ions HCO + and HOC +. J. Chem. Phys. 99, 286–292 (1993). (Erratum: J. Chem. Phys. 1993, 99, 9326). doi:10.1063/1.465806.
  • J.M. Bowman, B. Gazdy, J.A. Bentley, T.J. Lee and C.E. Dateo, Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the A~−X~ emission spectrum. J. Chem. Phys. 99, 308–323 (1993). doi:10.1063/1.465809.
  • J.M.L. Martin, T.J. Lee and P.R. Taylor, An accurate ab initio quartic force field for formaldehyde and its isotopomers. J. Mol. Spectrosc. 160, 105–116 (1993). doi:10.1006/jmsp.1993.1161.
  • T.J. Lee and A.P. Rendell, Ab initio characterization of ClOOH: Implications for atmospheric chemistry. J. Phys. Chem. 97, 6999–7002 (1993). doi:10.1021/j100129a014.
  • R. Kobayashi, H. Koch, P. Jorgensen and T.J. Lee, Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties. Chem. Phys. Lett. 211, 94–100 (1993). doi:10.1016/0009-2614(93)80057-V.
  • N.E. Klepeis, A.L.L. East, A.G. Csaszar, W.D. Allen, T.J. Lee and D.W. Schwenke, The [FHCI] − molecular anion: Structural aspects, global surface, and vibrational eigenspectrum. J. Chem. Phys. 99, 3865–3897 (1993). doi:10.1063/1.466133.
  • T.J. Lee, C.E. Dateo, B. Gazdy and J.M. Bowman, Accurate quartic force fields and vibrational frequencies for HCN and HNC. J. Phys. Chem. 97, 8937–8943 (1993). doi:10.1021/j100137a018.
  • T.J. Lee, A coupled-cluster study of XNO (X = H, F, C): An investigation of weak X-N single bonds. J. Chem. Phys. 99, 9783–9789 (1993). doi:10.1063/1.465460.
  • T.J. Lee, A coupled cluster study of HNO 2 and FNO 2. Chem. Phys. Lett. 216, 194–199 (1993). doi:10.1016/0009-2614(93)E1232-6.
  • T.J. Lee, Ab initio characterization of ClNO 2, cis-ClONO, and trans-ClONO. J. Phys. Chem. 98, 111–115 (1994). doi:10.1021/j100052a019.
  • R.J. Rico, T.J. Lee and M. Head-Gordon, The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states. Chem. Phys. Lett. 218, 139–146 (1994). doi:10.1016/0009-2614(93)E1398-Z.
  • M. Head-Gordon, R.J. Rico, M. Oumi and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chem. Phys. Lett. 219, 21–29 (1994). doi:10.1016/0009-2614(94)00070-0.
  • T.J. Lee, A comparative coupled-cluster study of the XOCl and XClO (X = H, F, Cl) isomers: An investigation of hypervalent chlorine compounds. J. Phys. Chem. 98, 3697–3700 (1994). doi:10.1021/j100065a026.
  • S.S. Prasad and T.J. Lee, Atmospheric chemistry of the reaction ClO+O 2 ↔ ClO.O 2: Where it stands, what needs to be done, and why? J. Geophys. Res. Atmos. 99, 8225–8230 (1994). doi:10.1029/93JD01911.
  • T.J. Lee, A.P. Rendell, K.G. Dyall and D. Jayatilaka, Open-shell restricted Hartree-Fock perturbation theory: Some considerations and comparisons. J. Chem. Phys. 100, 7400–7409 (1994). doi:10.1063/1.466883.
  • J.S. Francisco, S.P. Sander, T.J. Lee and A.P. Rendell, Structures, relative stabilities, and spectra of isomers of HClO 2. J. Phys. Chem. 98, 5644–5649 (1994). doi:10.1021/j100073a012.
  • T.J. Lee, A couopled -cluster study of XON (X = H, F, Cl), and the XON ↔ XNO transition states. Chem. Phys. Lett. 223, 431–438 (1994). doi:10.1016/0009-2614(94)00498-6.
  • A.P. Rendell and T.J. Lee, Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks. J. Chem. Phys. 101, 400–408 (1994). doi:10.1063/1.468148.
  • C.E. Dateo, T.J. Lee and D.W. Schwenke, An accurate quartic force field and vibrational frequencies for HNO and DNO. J. Chem. Phys. 101, 5853–5859 (1994). doi:10.1063/1.467301.
  • T.J. Lee, C.W. Bauschlicher, C.E. Dateo and J.E. Rice, The molecular structure of Cis-FONO. Chem. Phys. Lett. 228, 583–588 (1994). doi:10.1016/0009-2614(94)00988-0.
  • L. Visscher, K.G. Dyall and T.J. Lee, Kramers-restricted closed-shell CCSD theory. Int. J. Quantum Chem. 411–419 (1995). doi:10.1002/(ISSN)1097-461X.
  • T.J. Lee, J.M.L. Martin and P.R. Taylor, An accurate ab-initio quartic force field and vibrational frequencies for CH 4 and isotopomers. J. Chem. Phys. 102, 254–261 (1995). doi:10.1063/1.469398.
  • P. Jensen, Y. Li, G. Hirsch, R.J. Buenker, T.J. Lee and I.N. Kozin, Fourfold clusters of rovibrational energies in H 2Te studied with an ab initio potential energy function. Chem. Phys. 190, 179–189 (1995). doi:10.1016/0301-0104(94)00262-9.
  • T.J. Lee, A coupled-cluster study of the molecular structure, vibrational spectrum, and heats of formation of XONO 2 (X = H, F, CL). J. Phys. Chem. 99, 1943–1948 (1995). doi:10.1021/j100007a025.
  • T.J. Lee and S.C. Racine, A coupled-cluster study of the molecular structure, vibrational spectrum and relative energies of the XCN and XNC (X = F, Cl) isomers. Mol. Phys. 84, 717–725 (1995). doi:10.1080/00268979500100491.
  • A.M. Grana, T.J. Lee and M. Head-Gordon, Ab initio calculations of singlet and triplet excited states of chlorine nitrate and nitric acid. J. Phys. Chem. 99, 3493–3502 (1995). doi:10.1021/j100011a015.
  • T.J. Lee, S.C. Racine, J.E. Rice and A.P. Rendell, On the orbital contribution to analytical derivatives of perturbation theory energies. Mol. Phys. 85, 561–571 (1995). doi:10.1080/00268979500101301.
  • P. Borowski, B.O. Roos, S.C. Racine, T.J. Lee and S. Carter, The ozonide anion: A theoretical study. J. Chem. Phys. 103, 266–273 (1995). doi:10.1063/1.469639.
  • R. Lindh, T.J. Lee, A. Bernhardsson, B.J. Persson and G. Karlstrom, Extended ab initio and theoretical thermodynamics studies of the Bergman reaction and the energy splitting of the singlet o-, m-, and p-benzynes. J. Am. Chem. Soc. 117, 7186–7194 (1995). doi:10.1021/ja00132a019.
  • J.M.L. Martin, T.J. Lee, P.R. Taylor and J.P. Francois, The anharmonic force field of ethylene, C 2H 4, by means of accurate ab initio calculations. J. Chem. Phys. 103, 2589–2602 (1995). doi:10.1063/1.469681.
  • T.J. Lee, M. Head-Gordon and A.P. Rendell, Investigation of a diagnostic for perturbation theory: Comparison to the T1 diagnostic of coupled-cluster theory. Chem. Phys. Lett. 243, 402–408 (1995). doi:10.1016/0009-2614(95)00875-5.
  • T.J. Lee, Ab initio characterization of triatomic bromine molecules of potential interest in stratospheric chemistry. J. Phys. Chem. 99, 15074–15080 (1995). doi:10.1021/j100041a024.
  • T.J. Lee, J.M.L. Martin, C.E. Dateo and P.R. Taylor, Accurate ab initio quartic force fields, vibrational frequencies, and heats of formation for FCN, FNC, ClCN, and ClNC. J. Phys. Chem. 99, 15858–15863 (1995). doi:10.1021/j100043a025.
  • T.J. Lee and G.E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic Publishers, Dordrecht, 1995), pp. 47–108. “Achieving Chemical Accuracy with Coupled-Cluster Theory”.
  • T.J. Lee and C.E. Dateo, The heat of formation of HNO. J. Chem. Phys. 103, 9110–9111 (1995). doi:10.1063/1.470022.
  • J.M.L. Martin, D.W. Schwenke, T.J. Lee and P.R. Taylor, Is there evidence for detection of cyclic C 4 in IR spectra? An accurate ab initio computed quartic force field. J. Chem. Phys. 104, 4657–4663 (1996). doi:10.1063/1.471212.
  • T.J. Lee and J.S. Francisco, The proton affinity of HOBr. Chem. Phys. Lett. 251, 400–404 (1996). doi:10.1016/0009-2614(96)00112-1.
  • T.D. Crawford, H.F. Schaefer and T.J. Lee, On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals. J. Chem. Phys. 105, 1060–1069 (1996). doi:10.1063/1.471951.
  • J.M.L. Martin and T.J. Lee, Accurate ab initio quartic force field and vibrational frequencies of the NH 4+ ion and its deuterated forms. Chem. Phys. Lett. 258, 129–135 (1996). doi:10.1016/0009-2614(96)00679-3.
  • J.M.L. Martin and T.J. Lee, The atomization energy and proton affinity of NH 3: An ab initio calibration study. Chem. Phys. Lett. 258, 136–143 (1996). doi:10.1016/0009-2614(96)00658-6.
  • L. Visscher, T.J. Lee and K.G. Dyall, Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples. J. Chem. Phys. 105, 8769–8776 (1996). doi:10.1063/1.472655.
  • T.J. Lee, Ab initio characterization of HBrO 2 isomers: Implications for stratospheric bromine chemistry. Chem. Phys. Lett. 262, 559–566 (1996). doi:10.1016/S0009-2614(96)01178-5.
  • T.J. Lee, J.E. Rice and C.E. Dateo, The varying nature of fluorine-oxygen bonds. Mol. Phys. 89, 1359–1372 (1996). doi:10.1080/00268979609482546.
  • T.J. Lee, Characterization of BrNO 2, cis-BrONO, and trans-BrONO: Implications for atmospheric chemistry. J. Phys. Chem. 100, 19847–19852 (1996). doi:10.1021/jp962605g.
  • C.E. Dateo and T.J. Lee, An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene. Spectrochim. Acta A 53, 1065–1077 (1997). doi:10.1016/S1386-1425(96)01871-9.
  • T.J. Lee, Preface for Special issue – Ab initio and ab initio derived force fields: State of the science. Spectrochim. Acta A 53, R7–R9 (1997). doi:10.1016/S1386-1425(97)00033-4.
  • J.M.L. Martin, P.R. Taylor and T.J. Lee, The harmonic frequencies of benzene: A case for atomic natural orbital basis sets. Chem. Phys. Lett. 275, 414–422 (1997). doi:10.1016/S0009-2614(97)00735-5.
  • B. Persson, P.R. Taylor and T.J. Lee, Ab initio geometry, quartic force field, and vibrational frequencies for P 4. J. Chem. Phys. 107, 5051–5057 (1997). doi:10.1063/1.474868.
  • T.J. Lee, C.W. Bauschlicher and D. Jayatilaka, A challenge for density functional theory: the XONO and XNO 2 (X = F, Cl, and Br) molecules. Theor. Chem. Acc. 97, 185–194 (1997). doi:10.1007/s002140050252.
  • M. Oumi, D. Maurice, T.J. Lee and M. Head-Gordon, A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods. Chem. Phys. Lett. 279, 151–157 (1997). doi:10.1016/S0009-2614(97)01028-2.
  • T.D. Crawford, T.J. Lee and H.F. Schaefer, A new spin-restricted triple excitation correction for coupled cluster theory. J. Chem. Phys. 107, 7943–7950 (1997). doi:10.1063/1.475081.
  • M.E. Alikhani, C.E. Dateo and T.J. Lee, Density functional and coupled-cluster study an the HNO →HON transition state. J. Chem. Phys. 107, 8208–8209 (1997). doi:10.1063/1.475123.
  • T.D. Crawford, T.J. Lee, N.C. Handy and H.F. Schaefer, Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions. J. Chem. Phys. 107, 9980–9984 (1997). doi:10.1063/1.475302.
  • T.J. Lee and C.E. Dateo, Ab initio quartic force fields for anions:: A benchmark study on 16OH −, 18OH −, and 16OD −. J. Chem. Phys. 107, 10373–10380 (1997). doi:10.1063/1.474200.
  • M. Head-Gordon and T.J. Lee, in Recent Advances in Coupled Cluster Methods, edited by R. J. Bartlett (World Scientific, Singapore, 1997), pp. 221–253. “Single Reference Coupled Cluster and Perturbation Theories of Electronic Excitation Energies”.
  • J.M.L. Martin, T.J. Lee and P.R. Taylor, A purely ab initio spectroscopic quality quartic force field for acetylene. J. Chem. Phys. 108, 676–691 (1998). doi:10.1063/1.475429.
  • S. Parthiban and T.J. Lee, Ab initio investigation of the atmospheric molecule bromine nitrate: Equilibrium structure, vibrational spectrum, and heat of formation. J. Chem. Phys. 109, 525–530 (1998). doi:10.1063/1.476589.
  • J.S. Francisco, S. Parthiban and T.J. Lee, Adiabatic electron affinity and ionization potential for BrO radical. J. Chem. Phys. 109, 10818–10822 (1998). doi:10.1063/1.477778.
  • T.J. Lee, C.E. Dateo and J.E. Rice, An analysis of chlorine and bromine oxygen bonding and its implications for stratospheric chemistry. Mol. Phys. 96, 633–643 (1999). doi:10.1080/00268979909483000.
  • T.J. Lee and M. Head-Gordon, Preface for Special Issue – Theoretical spectroscopy: State of the science. Spectrochim. Acta A 55, 431–432 (1999). doi:10.1016/S1386-1425(98)00251-0.
  • T.J. Lee, S. Parthiban and M. Head-Gordon, Accurate calculations on excited states: New theories applied to the −X, −XO, and −XO2 ( X=Cl and Br) chromophores and implications for stratospheric bromine chemistry. Spectrochim. Acta A 55, 561–574 (1999). doi:10.1016/S1386-1425(98)00262-5.
  • T.J. Lee and C.E. Dateo, Accurate spectroscopic characterization of 12 C14N −, 13 C14N −, and 12 C15N −. Spectrochim. Acta A 55, 739–747 (1999). doi:10.1016/S1386-1425(98)00276-5.
  • J.M.L. Martin, K.K. Baldridge and T.J. Lee, Accurate ab initio anharmonic force field and heat of formation for silane. Mol. Phys. 97, 945–953 (1999). doi:10.1080/00268979909482896.
  • S. Hirata, T.J. Lee and M. Head-Gordon, Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene. J. Chem. Phys. 111, 8904–8912 (1999). doi:10.1063/1.480235.
  • S. Parthiban and T.J. Lee, Theoretical study of XONO 2 (X=Br, OBr, O 2Br): Implications for stratospheric bromine chemistry. J. Chem. Phys. 113, 145–152 (2000). doi:10.1063/1.481781.
  • J.L. Weisman, T.J. Lee and M. Head-Gordon, Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations. Spectrochim. Acta A 57, 931–945 (2001). doi:10.1016/S1386-1425(00)00454-6.
  • T.J. Lee and C.E. Dateo, Towards the synthesis of the high energy density material T d N 4: Excited electronic states. Chem. Phys. Lett. 345, 295–302 (2001). doi:10.1016/S0009-2614(01)00866-1.
  • T.J. Lee and J.M.L. Martin, An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material T dN 4. Chem. Phys. Lett. 357, 319–325 (2002). doi:10.1016/S0009-2614(02)00550-X.
  • G. Chaban, W. Huo and T.J. Lee, Theoretical study of infrared and Raman spectra of hydrated magnesium sulfate salts. J. Chem. Phys. 117, 2532–2537 (2002). doi:10.1063/1.1489997.
  • T.J. Lee, C.E. Dateo, M. Rubio and B.O. Roos, An accurate quartic force field and fundamental frequencies for the ozonide anion: A rare positive anharmonicity for the antisymmetric stretch. Coll. Czech. Chem. Comm. 68, 189–201 (2003). doi:10.1135/cccc20030189.
  • J.L. Weisman, T.J. Lee, F. Salama and M. Head-Gordon, Time-dependent density functional theory calculations of large compact polycyclic aromatic hydrocarbon cations: Implications for the diffuse interstellar bands. Astrophys. J. 587, 256–261 (2003). doi:10.1086/apj.2003.587.issue-1.
  • T.J. Lee, Comparison of the T1 and D1 diagnostics for electronic structure theory: A new definition for the open-shell D1 diagnostic. Chem. Phys. Lett. 372, 362–367 (2003). doi:10.1016/S0009-2614(03)00435-4.
  • T. Halasinski, J.L. Weisman, R. Ruiterkamp, T.J. Lee, F. Salama and M. Head-Gordon, Electronic absorption spectra of neutral perylene (C 20H 12), terrylene (C 30H 16), and quaterrylene (C 40H 20) and their positive and negative ions: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations. J. Phys. Chem. A 107, 3660–3669 (2003). doi:10.1021/jp027394w.
  • S. Parthiban, T.J. Lee, S. Guha and J.S. Francisco, Theoretical study of chlorine nitrates: Implications for stratospheric chlorine chemistry. J. Am. Chem. Soc. 125, 10446–10458 (2003). doi:10.1021/ja010297g.
  • T.J. Lee and C.E. Dateo, in High Accuracy Potentials for Quantum Dynamics, edited by A. Miani, J. Tennyson, T. van Mourik (CCP6, Daresbury Laboratory, Daresbury, UK, 2003), pp. 77–80. “Accurate Coupled-Cluster Potential Energy Surfaces: Large Calculations on Cyclopropenylidene Anharmonicities”.
  • J.L. Weisman, A. Mattioda, T.J. Lee, D.M. Hudgins, L.J. Allamandola, C.W. Bauschlicher and M. Head-Gordon, Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes. Phys. Chem. Chem. Phys. 7, 109–118 (2005). doi:10.1039/b415502e.
  • T.J. Lee, C. Mejia, G. Beran and M. Head-Gordon, Search for stratospheric bromine reservoir species: Theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds. J. Phys. Chem. A 109, 8133–8139 (2005). doi:10.1021/jp050997y.
  • Y.M. Rhee, T.J. Lee, M.S. Gudipati, L.J. Allamandola and M. Head-Gordon, Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission. Proc. Natl. Acad. Sci. USA 104, 5274–5278 (2007). doi:10.1073/pnas.0609396104.
  • A.L. Mattioda, L. Rutter, J. Parkhill, M. Head-Gordon, T.J. Lee and L.J. Allamandola, Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm. Astrophys. J. 680, 1243–1255 (2008). doi:10.1086/529161.
  • X. Huang and T.J. Lee, A procedure for computing accurate ab initio quartic force fields:: Application to HO2+ and H2O. J. Chem. Phys. 129, 044312 (2008). doi:10.1063/1.2957488.
  • X. Huang, D.W. Schwenke and T.J. Lee, An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3. J. Chem. Phys. 129, 214304 (2008). doi:10.1063/1.3025885.
  • T.J. Lee, X. Huang and C.E. Dateo, The effect of approximating some molecular integrals in coupled-cluster calculations: Fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene. Mol. Phys. 107, 1139–1152 (2009). doi:10.1080/00268970902769455.
  • P.P. Bera, T.J. Lee and H.F. Schaefer, III, Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation? J. Chem. Phys. 131, 074303 (2009). doi:10.1063/1.3206298.
  • X. Huang and T.J. Lee, Accurate ab initio quartic force fields for NH2− and CCH − and rovibrational spectroscopic constants for their isotopologs. J. Chem. Phys. 131, 104301 (2009). doi:10.1063/1.3212560.
  • X. Huang, D.W. Schwenke and T.J. Lee, An approach to include the effects of diffuse functions in potential energy surface calculations. J. Phys. Chem. A 113, 11954–11962 (2009). doi:10.1021/jp9036364.
  • P.P. Bera, J.S. Francisco and T.J. Lee, Identifying the molecular origin of Global Warming. J. Phys. Chem. A 113, 12694–12699 (2009). doi:10.1021/jp905097g.
  • S. Hirata, P.-D. Fan, M. Head-Gordon, M. Kamiya, M. Keceli, T.J. Lee, T. Shiozaki, J. Szczepanski, M. Vala, E.F. Valeev and K. Yagi, Computational interstellar Chemistry. in Recent Advances in Spectroscopy: Theoretical, Astrophysical and Experimental Perspectives (2010), pp. 21–30. doi:10.1007/978-3-642-10322-3_3.
  • P.P. Bera, J.S. Francisco and T.J. Lee, Design strategies to minimize the radiative efficiency of global warming molecules. Proc. Natl. Acad. Sci. USA 107, 9049–9054 (2010). doi:10.1073/pnas.0913590107.
  • P.P. Bera, M. Nuevo, S.N. Milam, S.A. Sandford and T.J. Lee, Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H2O ices under astrophysical conditions. J. Chem. Phys. 133, 104303 (2010). doi:10.1063/1.3478524.
  • P.P. Bera, J.S. Francisco and T.J. Lee, Reply to Wallington et al.: Differences in electronic structure of global warming molecules lead to different molecular properties. Proc. Natl. Acad. Sci. USA 107, E180 (2010).
  • X. Huang, E.F. Valeev and T.J. Lee, Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H +, NO2+, and C2 H2. J. Chem. Phys. 133, 244108 (2010). doi:10.1063/1.3506341.
  • X. Huang, D.W. Schwenke and T.J. Lee, Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections. J. Chem. Phys. 134, 044320 (2011). doi:10.1063/1.3541351.
  • X. Huang, D.W. Schwenke and T.J. Lee, Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14 NH3, 15 NH3, and 14 ND3. J. Chem. Phys. 134, 044321 (2011). doi:10.1063/1.3541352.
  • X. Huang, D.W. Schwenke and T.J. Lee, Construction of spectroscopically accurate IR linelists for NH3 and CO2. in Proceedings of the 2010 NASA Laboratory Astrophysics Workshop (2011), p. C37.
  • X. Huang, P.R. Taylor and T.J. Lee, Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3 H3+. J. Phys. Chem. A 115, 5005–5016 (2011). doi:10.1021/jp2019704.
  • X. Huang and T.J. Lee, Spectroscopic constants for 13C and deuterium isotopologues of cyclic and linear C3 H3+. Astrophys. J. 736, 33 (2011). doi:10.1088/0004-637X/736/1/33.
  • R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford and T.J. Lee, The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants. J. Chem. Phys. 135, 134301 (2011). doi:10.1063/1.3643336.
  • P.P. Bera, M. Head-Gordon and T.J. Lee, Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules. Astron. Astrophys. 535, A74 (2011). doi:10.1051/0004-6361/201117103.
  • R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford and T.J. Lee, Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: The radical and the anion. J. Chem. Phys. 135, 214303 (2011). doi:10.1063/1.3663615.
  • N. Inostroza, X. Huang and T.J. Lee, Accurate ab initio quartic force fields of cyclic and bent HC2N isomers. J. Chem. Phys. 135, 244310 (2011). doi:10.1063/1.3671389.
  • S.I. Kokkila, P.P. Bera, J.S. Francisco and T.J. Lee, A group increment scheme for infrared absorption intensities of greenhouse gases. J. Mol. Struct. 1009, 89–95 (2012). doi:10.1016/j.molstruc.2011.11.048.
  • X. Huang, D.W. Schwenke, S.A. Tashkun and T.J. Lee, An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12 C16 O2 infrared line list. J. Chem. Phys. 136, 124311 (2012). doi:10.1063/1.3697540.
  • R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford and T.J. Lee, Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO + and DOCO +. J. Chem. Phys. 136, 234309 (2012). doi:10.1063/1.4729309.
  • J.M. Tadic, G.K. Moortgat, P.P. Bera, M. Loewenstein, E.L. Yates and T.J. Lee, Photochemistry and photophysics of n-butanal, 3-methylbutanal, and 3,3-dimethylbutanal: Experimental and theoretical study. J. Phys. Chem. A 116, 5830–5839 (2012). doi:10.1021/jp208665v.
  • K. Sung, L.R. Brown, X. Huang, D.W. Schwenke, T.J. Lee, S.L. Coy and K.K. Lehmann, Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000 cm −1. J. Quant. Spectrosc. Radiat. Transf. 113, 1066–1083 (2012). doi:10.1016/j.jqsrt.2012.02.037.
  • R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford and T.J. Lee, Fundamental vibrational frequencies and spectroscopic constants of HOCS +, HSCO +, and isotopologues via quartic force fields. J. Phys. Chem. A 116, 9582–9590 (2012). doi:10.1021/jp3073206.
  • P.P. Bera, M. Head-Gordon and T.J. Lee, Association mechanisms of unsaturated C2 hydrocarbons with their cations: Acetylene and ethylene. Phys. Chem. Chem. Phys. 15, 2012–2023 (2013). doi:10.1039/C2CP43740F.
  • R.C. Fortenberry, T.D. Crawford and T.J. Lee, The possible interstellar anion CH2CN −: Spectroscopic constants, vibrational frequencies, and other considerations. Astrophys. J. 762, 121 (2013). doi:10.1088/0004-637X/762/2/121.
  • X. Huang, R.C. Fortenberry and T.J. Lee, Spectroscopic constants and vibrational frequencies for l- C3H + and isotopologues from highly accurate quartic force fields: The detection of l- C3H + in the Horsehead nebula PDR questioned. Astrophys. J. Lett. 768, L25 (2013). doi:10.1088/2041-8205/768/2/L25.
  • R.C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel and T.J. Lee, On the use of quartic force fields in variational calculations. Chem. Phys. Lett. 574, 1–12 (2013). doi:10.1016/j.cplett.2013.03.078.
  • R.C. Fortenberry, X. Huang, T.D. Crawford and T.J. Lee, High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1 1A′ l- C3H −: A possible link to lines observed in the Horsehead nebula photodissociation region. Astrophys. J. 772, 39 (2013). doi:10.1088/0004-637X/772/1/39.
  • X. Huang, R.C. Fortenberry, Y. Wang, J.S. Francisco, T.D. Crawford, J.M. Bowman and T.J. Lee, Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. J. Phys. Chem. A 117, 6932–6939 (2013). doi:10.1021/jp3102546.
  • X. Huang, R.C. Fortenberry and T.J. Lee, Protonated nitrous oxide, NNOH +: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields. J. Chem. Phys. 139, 084313 (2013). doi:10.1063/1.4819069.
  • C.K. Materese, M. Nuevo, P.P. Bera, T.J. Lee and S.A. Sandford, Thymine and other prebiotic molecules produced from the ultraviolet photo-irradiation of pyrimidine in simple astrophysical ice analogs. Astrobiology 13, 948–962 (2013). doi:10.1089/ast.2013.1044.
  • R.C. Fortenberry, X. Huang, T.D. Crawford and T.J. Lee, The 1 3A′ HCN and 1 3A′ HCO + vibrational frequencies and spectroscopic constants from quartic force fields. J. Phys. Chem. A 117, 9324–9330 (2013). doi:10.1021/jp309243s.
  • X. Huang, R.S. Freedman, S.A. Tashkun, D.W. Schwenke and T.J. Lee, Semi-empirical 12 C16 O2 IR line lists for simulations up to 1500 K and 20,000 cm −1. J. Quant. Spectrosc. Radiat. Transf. 130, 134–146 (2013). doi:10.1016/j.jqsrt.2013.05.018.
  • P.P. Bera, M. Head-Gordon and T.J. Lee, Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers. J. Chem. Phys. 139, 174302 (2013). doi:10.1063/1.4826138.
  • R.C. Fortenberry, T.D. Crawford and T.J. Lee, Vibrational frequencies and spectroscopic constants for 1 3A′ HNC and 1 3A′ HOC + from high-accuracy quartic force fields. J. Phys. Chem. A 117, 11339–11345 (2013). doi:10.1021/jp408750h.
  • N. Inostroza, R.C. Fortenberry, X. Huang and T.J. Lee, Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC2N isomers. Astrophys. J. 778, 160 (2013). doi:10.1088/0004-637X/778/2/160.
  • R.C. Fortenberry, X. Huang, D.W. Schwenke and T.J. Lee, Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces. Spectrochim. Acta A 119, 76–83 (2014). doi:10.1016/j.saa.2013.03.092.
  • X. Huang, D.W. Schwenke and T.J. Lee, Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32 S16 O2 up to 8000 cm −1. J. Chem. Phys. 140, 114311 (2014). doi:10.1063/1.4868327.
  • R.C. Fortenberry, X. Huang, M.C. McCarthy, T.D. Crawford and T.J. Lee, Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields. J. Phys. Chem. B 118, 6498–6510 (2014). doi:10.1021/jp412362h.
  • R.C. Fortenberry, X. Huang, T.D. Crawford and T.J. Lee, Quartic force field rovibrational analysis of protonated acetylene, C2 H3+, and its isotopologues. J. Phys. Chem. A 118, 7034–7043 (2014). doi:10.1021/jp506441g.
  • A.M. Hamid, P.P. Bera, T.J. Lee, S.G. Aziz, A.O. Alyoubi and M.S. El-Shall, Evidence for the formation of pyrimidine cations from the sequential reactions of hydrogen cyanide with the acetylene radical cation. J. Phys. Chem. Lett. 5, 3392–3398 (2014). doi:10.1021/jz501648q.
  • R. Peverati, P.P. Bera, T.J. Lee and M. Head-Gordon, Formation and stability of C6 H3+ isomers. J. Phys. Chem. A 118, 10109–10116 (2014). doi:10.1021/jp5081862.
  • X. Huang, R.R. Gamache, R.S. Freedman, D.W. Schwenke and T.J. Lee, Reliable infrared line lists for 13 CO2 isotopologues up to E′=18,000cm−1 and 1500 K, with line shape parameters. J. Quant. Spectrosc. Radiat. Transf. 147, 134–144 (2014). doi:10.1016/j.jqsrt.2014.05.015.
  • R.C. Fortenberry, X. Huang, T.D. Crawford and T.J. Lee, Quantum chemical rovibrational data for the interstellar detection of c- C3H −. Astrophys. J. 796, 139 (2014). doi:10.1088/0004-637X/796/2/139.
  • S.A. Sandford, P.P. Bera, T.J. Lee, C.K. Materese and M. Nuevo, In Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects, edited by M. Barbatti, A. Borin, S. Ullrich (Topics in Current Chemistry, 2014), Vol. 356, pp 123–164. “Photosynthesis and photo-stability of nucleic acids in prebiotic extraterrestrial environments”.
  • M.L. Theis, A. Candian, A.G.G.M. Tielens, T.J. Lee and R.C. Fortenberry, Electronically excited states of PANH anions. Phys. Chem. Chem. Phys. 17, 14761–14772 (2015). doi:10.1039/C5CP01354B.
  • P.P. Bera, R. Peverati, M. Head-Gordon and T.J. Lee, Hydrocarbon growth via ion-molecule reactions: Computational studies of the isomers of C4 H2+, C6 H2+ and C6 H4+ and their formation paths from acetylene and its fragments. Phys. Chem. Chem. Phys. 17, 1859–1869 (2015). doi:10.1039/C4CP04480K.
  • X. Huang, D.W. Schwenke and T.J. Lee, Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36 S16 O2 and 32 S18 O2. J. Mol. Spectrosc. 311, 19–24 (2015). doi:10.1016/j.jms.2015.01.010.
  • C.J. Mackie, A. Candian, X. Huang, T.J. Lee and A.G.G.M. Tielens, Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates. J. Chem. Phys. 142, 244107 (2015). doi:10.1063/1.4922891.
  • R.C. Fortenberry and T.J. Lee, Rovibrational and energetic analysis of the hydroxyethynyl anion (CCOH −). Mol. Phys. 113, 2012–2017 (2015). doi:10.1080/00268976.2015.1031841.
  • N. Rangwala, X. Huang, S. Colgan, T. Lee and R. Fortenberry, Identifying new molecules from comparison of Herschel-HIFI spectra with ab initio computational spectra. in Proceedings of the International Astronomical Union (2015), E15.
  • X. Huang, D.W. Schwenke and T.J. Lee, SO2 and CO2 IR line lists for atmospheric modeling on Venus and exoplanets. in Proceedings of the International Astronomical Union (2015), E16.
  • R.C. Fortenberry, Q. Yu, J.S. Mancini, J.M. Bowman, T.J. Lee, T.D. Crawford, W.F. Klemperer and J.S. Francisco, Communication: Spectroscopic consequences of proton delocalization in OCHCO +. J. Chem. Phys. 143, 071102 (2015). doi:10.1063/1.4929345.
  • R.C. Fortenberry, T.J. Lee and H.S.P. Mueller, Excited vibrational level rotational constants for SiC2: A sensitive molecular diagnostic for astrophysical conditions. Mol. Astrophys. 1, 13–19 (2015). doi:10.1016/j.molap.2015.07.001.
  • E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G. Tielens, J. Oomens and W.J. Buma, High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: The realm of anharmonicity. Astrophys. J. 814, 23 (2015). (Erratum: Astrophys. J. 2016, 820, 81).doi:10.1088/0004-637X/814/1/23.
  • Q. Yu, J.M. Bowman, R.C. Fortenberry, J.S. Mancini, T.J. Lee, T.D. Crawford, W. Klemperer and J.S. Francisco, Structure, anharmonic vibrational frequencies, and intensities of NNHNN +. J. Phys. Chem. A 119, 11623–11631 (2015). doi:10.1021/acs.jpca.5b09682.
  • C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee and A.G.G.M. Tielens, The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene. J. Chem. Phys. 143, 224314 (2015). doi:10.1063/1.4936779.
  • D.S.N. Parker, T. Yang, B.B. Dangi, R.I. Kaiser, P.P. Bera and T.J. Lee, Low temperature formation of nitrogen-substituted polycyclic aromatic hydrocarbons (PANHs)-barrierless routes to dihydro(iso)quinolines. Astrophys. J. 815, 115 (2015). doi:10.1088/0004-637X/815/2/115.
  • M.L. Theis, A. Candian, A.G.G.M. Tielens, T.J. Lee and R.C. Fortenberry, Electronically excited states of anisotropically extended singly-deprotonated PAH anions. J. Phys. Chem. A 119, 13048–13054 (2015). doi:10.1021/acs.jpca.5b10421.
  • S.I.L. Kokkila-Schumacher, P.P. Bera and T.J. Lee, Characterization of the azirinyl cation and its isomers. J. Phys. Chem. A 120, 1275–1282 (2016). doi:10.1021/acs.jpca.5b12373.
  • R.C. Fortenberry, J.S. Francisco and T.J. Lee, Toward the astronomical detection of the proton-bound complex NN-HCO +: implications for the spectra of protoplanetary disks. Astrophys. J. 819, 141 (2016). doi:10.3847/0004-637X/819/2/141.
  • P.P. Bera, M. Nuevo, C.K. Materese, S.A. Sandford and T.J. Lee, Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life. J. Chem. Phys. 144, 144308 (2016). doi:10.1063/1.4945745.
  • R.C. Fortenberry, E. Roueff and T.J. Lee, Inclusion of 13C and D in protonated acetylene. Chem. Phys. Lett. 650, 126–129 (2016). doi:10.1016/j.cplett.2016.02.068.
  • D.S. Underwood, J. Tennyson, S.N. Yurchenko, X. Huang, D.W. Schwenke, T.J. Lee, S. Clausen and A. Fateev, ExoMol molecular line lists – XIV: The rotation-vibration spectrum of hot SO2. Mon. Not. R. Astron. Soc. 459, 3890–3899 (2016). doi:10.1093/mnras/stw849.
  • C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, A.L. Mattioda, W.J. Buma, T.J. Lee and A.G.G.M. Tielens, The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene. J. Chem. Phys. 145, 084313 (2016). doi:10.1063/1.4961438.
  • R.C. Fortenberry, M.M. Moore and T.J. Lee, Excited state trends in bidirectionally expanded closed-shell PAH and PANH anions. J. Phys. Chem. A 120, 7327–7334 (2016). doi:10.1021/acs.jpca.6b06654.
  • R.C. Fortenberry, T.J. Lee and J.S. Francisco, Quantum chemical analysis of the CO-HNN + proton-bound complex. J. Phys. Chem. A 120, 7745–7752 (2016). doi:10.1021/acs.jpca.6b07515.
  • R. Peverati, P.P. Bera, T.J. Lee and M. Head-Gordon, Insights into hydrocarbon chain and aromatic ring formation in the interstellar medium: computational study of the isomers of C4 H3+, C6 H3+ and C6 H5+ and their formation pathways. Astrophys. J. 830, 128 (2016). doi:10.3847/0004-637X/830/2/128.
  • E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens and W.J. Buma, High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: Role of periphery. Astrophys. J. 831, 58 (2016). doi:10.3847/0004-637X/831/1/58.
  • X. Huang, D.W. Schwenke and T.J. Lee, Ames 32 S16 O18O line list for high-resolution experimental IR analysis. J. Mol. Spectrosc. 330, 101–111 (2016). doi:10.1016/j.jms.2016.08.013.
  • P.P. Bera, T. Stein, M. Head-Gordon and T.J. Lee, Mechanisms of the formation of adenine, guanine, and their analogues in UV-irradiated mixed NH3: H2O molecular ices containing purine. Astrobiology 17, 771–785 (2017). doi:10.1089/ast.2016.1614.
  • R.C. Fortenberry, R. Thackston, J.S. Francisco and T.J. Lee, Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers. J. Chem. Phys. 147, 074303 (2017). doi:10.1063/1.4985901.
  • R.C. Fortenberry, T.J. Lee and X. Huang, Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN +, and CNC −. Phys. Chem. Chem. Phys. 19, 22860–22869 (2017). doi:10.1039/C7CP04257D.
  • R.R. Gamache, C. Roller, E. Lopes, I.E. Gordon, L.S. Rothman, O.L. Polyansky, N.F. Zobov, A.A. Kyuberis, J. Tennyson, S.N. Yurchenko, A.G. Császár, T. Furtenbacher, X. Huang, D.W. Schwenke, T.J. Lee, B.J. Drouin, S.A. Tashkun, V.I. Perevalov and R.V. Kochanov, Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond. J. Quant. Spectrosc. Radiat. Transf. 203, 70–87 (2017). doi:10.1016/j.jqsrt.2017.03.045.
  • X. Huang, D.W. Schwenke, R.S. Freedman and T.J. Lee, Ames-2016 line lists for 13 isotopologues of CO2: Updates, consistency, and remaining issues. J. Quant. Spectrosc. Radiat. Transf. 203, 224–241 (2017). doi:10.1016/j.jqsrt.2017.04.026.
  • R.C. Fortenberry, T.J. Lee and J.P. Layfield, Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends. J. Chem. Phys. 147, 221101 (2017). doi:10.1063/1.5013026.
  • R.C. Fortenberry, J.S. Francisco and T.J. Lee, Quantum Chemical Rovibrational Analysis of the HOSO Radical. J. Phys. Chem. A 121, 8108–8114 (2017). doi:10.1021/acs.jpca.7b08121.
  • X. Huang, D.W. Schwenke and T.J. Lee, Accurate and consistent prediction of molecular IR Line Lists based on ab initio theory and high-resolution experimental data. in Workshop on Astrophysical Opacities, edited by Claudio Mendoza, Sylvaine Turck-Chiéze, and James Colgan, 2018, pp. 155–165. (Astronomical Society of the Pacific Conference Series, Vol. 515).
  • C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee and A.G.G.M. Tielens, The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs. Phys. Chem. Chem. Phys. 20, 1189–1197 (2018). doi:10.1039/C7CP06546A.
  • E. Maltseva, C.J. Mackie, A. Candian, A. Petrignani, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens and W.J. Buma, High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: Role of hydrogenation and alkylation. Astron. Astrophys. 610, A65 (2018). doi:10.1051/0004-6361/201732102.
  • N. Rangwala, S.W.J. Colgan, R. Le Gal, K. Acharyya, X. Huang, T.J. Lee, E. Herbst, M. Richter, A. Boogert and M. McKelvey, High spectral resolution SOFIA/EXES observations of C2 H2 toward Orion IRc2. Astrophys. J. 856, 9 (2018). doi:10.3847/1538-4357/aaab66.
  • R.C. Fortenberry, C.M. Novak and T.J. Lee, Rovibrational analysis of c- SiC2 H2: Further evidence for out-of-plane bending issues in correlated methods. J. Chem. Phys. 149, 024303 (2018). doi:10.1063/1.5043166.
  • C.J. Mackie, T. Chen, A. Candian, T.J. Lee and A.G.G.M. Tielens, Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons. J. Chem. Phys. 149, 134302 (2018). doi:10.1063/1.5038725.
  • T. Chen, C. Mackie, A. Candian, T.J. Lee and A.G.G.M. Tielens, Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons. Astron. Astrophys. 618, A49 (2018). doi:10.1051/0004-6361/201833731.
  • R.C. Fortenberry, C.M. Novak, T.J. Lee, P.P. Bera and J.E. Rice, Identifying molecular structural aromaticity for hydrocarbon classification. ACS OMEGA 3, 16035–16039 (2018). doi:10.1021/acsomega.8b02734.
  • W.J. Morgan, X. Huang, H.F. Schaefer, III and T.J. Lee, Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation ( H2S +). Mon. Not. R. Astron. Soc. 480, 3483–3490 (2018). doi:10.1093/mnras/sty2134.
  • C.E. Dickerson, P.P. Bera and T.J. Lee, Characterization of azirine and its structural isomers. J. Phys. Chem. A 122, 8898–8904 (2018). doi:10.1021/acs.jpca.8b07788.
  • R.C. Fortenberry, C.M. Novak, J.P. Layfield, E. Matito and T.J. Lee, Overcoming the failure of correlation for out-of-plane motions in a simple aromatic: Rovibrational quantum chemical analysis of c-C 3H 2. J. Chem. Theor. Comput. 14, 2155–2164 (2018). doi:10.1021/acs.jctc.8b00164.
  • D. Agbaglo, T.J. Lee, R. Thackston and R.C. Fortenberry, A small molecule with PAH vibrational properties and a detectable rotational spectrum: c-(C) C3 H2, cyclopropenylidenyl carbene. Astrophys. J. 871, 236 (2019). doi:10.3847/1538-4357/aaf85a.
  • X. Huang, D.W. Schwenke and T.J. Lee, Quantitative validation of Ames IR intensity and new line lists for 32/33/34 S16 O2, 32 S18 O2 and 16 O32 S18O. J. Quant. Spectrosc. Radiat. Transf. 225, 327–336 (2019). doi:10.1016/j.jqsrt.2018.11.039.
  • W.J. Morgan, R.C. Fortenberry, H.F. Schaefer, III and T.J. Lee, Vibrational analysis of the ubiquitous interstellar molecule cyclopropenylidene (c- C3 H2): the importance of numerical stability. Mol. Phys. 118, 221101 (2020). doi:10.1080/00268976.2019.1589007.
  • R.C. Fortenberry, T.J. Lee and N. Inostroza-Pino, The possibility of CNH2+ within Titan's atmosphere: Rovibrational analysis of CNH2+ and CCH2. ICARUS 321, 260–265 (2019). doi:10.1016/j.icarus.2018.11.026.
  • X. Huang, D.W. Schwenke and T.J. Lee, Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies. J. Quant. Spectrosc. Radiat. Transf. 230, 222–246 (2019). doi:10.1016/j.jqsrt.2019.03.002.
  • P.P. Bera, S.A. Sandford, T.J. Lee and M. Nuevo, The calculated infrared spectra of functionalized hexamethylenetetramine (HMT) molecules. Astrophys. J. 884, 64 (2019). doi:10.3847/1538-4357/ab3c4f.
  • P.P. Bera, X. Huang and T.J. Lee, Highly accurate quartic force field and rovibrational spectroscopic constants for the azirinyl cation (c- C2 NH2+) and its isomers. J. Phys. Chem. A 124, 362–370 (2020). doi:10.1021/acs.jpca.9b10290.
  • N. Inostroza-Pino, C.Z. Palmer, T.J. Lee and R.C. Fortenberry, Theoretical rovibrational characterization of the cis/trans-HCSH and H2SC isomers of the known interstellar molecule thioformaldehyde. J. Mol. Spectrosc. 369, 111273 (2020). doi:10.1016/j.jms.2020.111273.
  • J. Hendrix, P.P. Bera, T.J. Lee and M. Head-Gordon, Cation, anion, and radical isomers of C4 H4N: Computational characterization and implications for astrophysical and planetary environments. J. Phys. Chem. A 124, 2001–2013 (2020). doi:10.1021/acs.jpca.9b11305.
  • S.A. Sandford, M. Nuevo, P.P. Bera and T.J. Lee, Prebiotic astrochemistry and the formation of molecules of astrobiological interest in interstellar clouds and protostellar disks. Chem. Rev. 120, 4616–4659 (2020). doi:10.1021/acs.chemrev.9b00560.
  • J.B. Burkholder, P. Marshall, P.P. Bera, J.S. Francisco and T.J. Lee, Climate metrics for C 1- C4 hydrofluorocarbons (HFCs). J. Phys. Chem. A 124, 4793–4800 (2020). doi:10.1021/acs.jpca.0c02679.
  • B.R. Westbrook, W.A. Del Rio, T.J. Lee and R.C. Fortenberry, Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: The anharmonic vibrational frequencies of c-(CH) C3 H2+. Phys. Chem. Chem. Phys. 22, 12951–12958 (2020). doi:10.1039/D0CP01889A.
  • T. Stein, P.P. Bera, T.J. Lee and M. Head-Gordon, Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules. Phys. Chem. Chem. Phys. 22, 20337–20348 (2020). doi:10.1039/D0CP03350B.
  • X. Huang, D.W. Schwenke and T.J. Lee, Exploring the limits of the Data-Model-Theory synergy: “Hot” MW transitions for rovibrational IR studies. J. Mol. Struct. 1217, 128260 (2020). doi:10.1016/j.molstruc.2020.128260.
  • S. Nickerson, N. Rangwala, S.W.J. Colgan, C. DeWitt, X. Huang, K. Acharyya, M. Drozdovskaya, R.C. Fortenberry, E. Herbst and T.J. Lee, The first mid-infrared detection of HNC in the interstellar medium: probing the extreme environment toward the Orion hot core. Astrophys. J. 907, 51 (2021). doi:10.3847/1538-4357/abca36.
  • M.B. Gardner, B.R. Westbrook, R.C. Fortenberry and T.J. Lee, Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies. Spectrochim. Acta A 248, 119184 (2021). doi:10.1016/j.saa.2020.119184.
  • T.J. Lee and R.C. Fortenberry, The unsolved issue with out-of-plane bending frequencies for C=C multiply bonded systems. Spectrochim. Acta A 248, 119148 (2021). doi:10.1016/j.saa.2020.119148.
  • X. Huang, D.W. Schwenke and T.J. Lee, What it takes to compute highly accurate rovibrational line lists for use in astrochemistry. Acc. Chem. Res. 54, 1311–1321 (2021). doi:10.1021/acs.accounts.0c00624.
  • L.J. Allamandola, C. Boersma, T.J. Lee, J.D. Bregman and P. Temi, PAH Spectroscopy from 1 to 5 μm. Astrophys. J. Lett. 917, L35 (2021). doi:10.3847/2041-8213/ac17f0.
  • C.J. Mackie, A. Candian, T.J. Lee and A.G.G.M. Tielens, Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band. Theor. Chem. Acc. 140, 124 (2021). doi:10.1007/s00214-021-02807-z.
  • B.R. Westbrook, D.J. Patel, J.D. Dallas, G.C. Swartzfager, T.J. Lee and R.C. Fortenberry, Fundamental vibrational frequencies and spectroscopic constants of substituted cyclopropenylidene (c- C3HX, X = F, Cl, CN). J. Phys. Chem. A 125, 8860–8868 (2021). doi:10.1021/acs.jpca.1c06576.
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  • X. Huang, K. Sung, G.C. Toon, D.W. Schwenke and T.J. Lee, A collaborative 14 NH3 IR spectroscopic analysis at 6000 cm −1. J. Quant. Spectrosc. Radiat. Transf. 280, 108076 (2022). doi:10.1016/j.jqsrt.2022.108076.
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