Benchmarking Time-dependent Density Functional Theory for the prediction of electronic absorption spectra of amorphous ices for astrochemical applications

References

• See www.astrochymist.org/astrochymist_ism.html; detections involving electronic spectra are indicated in yellow font in the column to the far right.
   Google Scholar
• P. Bréchignac and T. Pino, Astron. Astrophys. 343, L49–L52 (1999).
   Web of Science ®Google Scholar
• P. Bréchignac, T. Pino and N. Boudin, Spectrochim. Acta A. 57, 745–756 (2001). doi:10.1016/s1386-1425(00)00441-8.
   Web of Science ®Google Scholar
• G. Malloci, G. Mulas and C. Joblin, Astron. Astrophys. 426, 105–117 (2004). doi:10.1051/0004-6361:20040541.
   Web of Science ®Google Scholar
• M. Steglich, C. Jäger, G. Rouillé, F. Huisken, H. Mutschke and T. Henning, Astrophys. J. 712, L16 (2010). doi:10.1088/2041-8205/712/1/L16.
   Web of Science ®Google Scholar
• E.L. Gibb, D.C.B. Whittet, A.C.A. Boogert and A.G.G.M. Tielens, Astrophys. J. Supp Ser. 151, 35–73 (2004). doi:10.1086/381182.
   Web of Science ®Google Scholar
• J.H. Lacy, H. Faraji, S.A. Sandford and L.J. Allamandola, Astrophys. J. 501, L105–L109 (1999). doi:10.1086/311452.
   Web of Science ®Google Scholar
• M.K. McClure, W.R.M. Rocha, M. Pontoppidan, N. Crouzet, L.E.U. Chu, E. Dartois, T. Lamberts, J.A. Noble, Y.J. Pendleton, G. Perotti, D. Qasim, M.G. Rachid, Z.L. Smith, F. Sun, T.L. Beck, A.C.A. Boogert, W.A. Brown, P. Caselli, S.B. Charnley, H.M. Cuppen, H. Dickinson, M.N. Drozdovskaya, E. Egami, J. Erkal, H. Fraser, R.T. Garrod, D. Harsono, S. Ioppolo, I. Jiménez-Serra, M. Jin, J.K. Jørgensen, L.E. Kristensen, D.C. Lis, M.R.S. McCoustra, B.A. McGuire, G.J. Melnick, K. Öberg, M.E. Palumbo, T. Shimonishi, J.A. Sturm, E.F. van Dishoeck and H. Linnartz, Nat. Astron. 7, 431–443 (2023). doi:10.1038/s41550-022-01875-w.
   Web of Science ®Google Scholar
• L.J. Allamandola, M.P. Bernstein, S.A. Sandford and R.L. Walker, Space Sci. Rev. 90, 219–232 (1999). doi:10.1023/A:1005210417396.
   PubMed Web of Science ®Google Scholar
• S. Ioppolo, G. Fedoseev, T. Lamberts, C. Romazin and H. Linnartz, Rev. Sci. Instrum. 84, 073112 (2013). doi:10.1063/1.4816135.
   PubMed Web of Science ®Google Scholar
• A.C.A. Boogert, P.A. Gerakines and D.C.B. Whittet, Annu. Rev. Astron. Astrophys. 53, 541–581 (2015). doi:10.1146/annurev-astro-082214-122348.
   Web of Science ®Google Scholar
• D.V. Midsud, Z. Kaňuchová, P. Herczku, S. Ioppolo, Z. Juhász, S.T.S. Kovács, N.J. Mason, R.W. McCullouch and B. Sulik, Space Sci. Rev. 217, 14 (2021). doi:10.1007/s11214-021-00792-0.
   Google Scholar
• M.S. Gudipati, J.P. Dworkin, X.D.F. Chillier and L.J. Allamandola, Astrophys. J. 583, 514–523 (2003). doi:10.1086/345349.
   Web of Science ®Google Scholar
• M.S. Gudipati, J. Phys. Chem. A. 108, 4412–4419 (2004). doi:10.1021/jp037152b.
   Web of Science ®Google Scholar
• G.B. Hansen, J. Geophys. Res. Planets. 110, E11003 (2005). doi:10.1029/2005JE002531.
   Google Scholar
• N.J. Mason, A. Dawes, P.D. Holtom, R.J. Mukerji, M.P. Davis, B. Sivaraman, R.I. Kaiser, S.V. Hoffmann and D.A. Shaw, Faraday Discuss. 133, 311–329 (2006). doi:10.1039/B518088K.
   PubMed Web of Science ®Google Scholar
• J. Bouwman, D.M. Paardekooper, H.M. Cuppen, H. Linnartz and L.J. Allamandola, Astrophys. J. 700, 56–62 (2009). doi:10.1088/0004-637X/700/1/56.
   Web of Science ®Google Scholar
• J. Bouwman, H.M. Cuppen, L.J. Allamandola and H. Linnartz, in PAHs and the Universe, edited by C. Joblin and A.G.G.M. Tielens, EAS Pub. Ser. 46 (2011), pp. 251–256. doi:10.1051/978-2-7598-2482-3.c029
   Google Scholar
• A.R. Hendrix, D.L. Dominigue and K.S. Noll, in The Science of Solar System Ices, edited by M.S. Gudipati and J. Castillo-Rogez (Springer-Science+Business Media, New York, 2013), pp. 73–105. doi:10.1007/978-1-4614-3076-6_3
   Google Scholar
• S.H. Cuylle, L.J. Allamandola and H. Linnartz, Astron. Astrophys. 562, A42 (2014). doi:10.1051/0004-6361/201322495.
   Google Scholar
• G.A. Cruz-Diaz, G.M. Muñoz Caro, Y.-J. Chen and T.-S. Yih, Astron. Astrophys. 562, A119 (2014). doi:10.1051/0004-6361/201322140.
   Web of Science ®Google Scholar
• G.A. Cruz-Diaz, G.M. Muñoz Caro, Y.-J. Chen and T.-S. Yih, Astron. Astrophys. 562, A120 (2014). doi:10.1051/0004-6361/201322621.
   Web of Science ®Google Scholar
• G.A. Cruz-Diaz, G.M. Muñoz Caro and Y.-J. Chen, Mon. Not. Royal Astron. Soc. 439, 2370–2376 (2014). doi.10.1093/mnras/stu084.
   Web of Science ®Google Scholar
• B. Sivaraman, S. Pavithraa, J.-I. Lo, B.N. Raja Sekhar, H. Hill, B.-M. Cheng and N.J. Mason, Astrophys. J. 825, 141 (2016). doi:10.3847/0004-637X/825/2/141.
   Google Scholar
• V. Kofman, P.J. Sarre, R.E. Hibbins, I.L. ten Kate and H. Linnartz, Mol. Astrophys. 7, 19–26 (2017). doi:10.1016/j.molap.2017.04.002.
   Google Scholar
• S. Ioppolo, Z. Kaňuchová, R.L. James, A. Dawes, N.C. Jones, S.V. Hoffmann, N.J. Mason and G. Strazzulla, Astron. Astrophys. 641, A154 (2020). doi:10.1051/0004-6361/201935477.
   Google Scholar
• S. Ioppolo, Z. Kaňuchová, R.L. James, A. Dawes, A. Ryabov, J. Dezalay, N.C. Jones, S.V. Hoffmann, N.J. Mason and G. Strazzulla, Astron. Astrophys. 646, A172 (2021). doi:10.1051/0004-6361/202039184.
   Google Scholar
• J.-I. Lo, R. Ghosh, H.-C. Lu, W.-H. Hung and B.-M. Cheng, Front. Astron. Space Sci. 8, 700641 (2021). doi:10.3389/fspas.2021.700641.
   Google Scholar
• A.D. Laurent and D. Jacquemin, Int. J. Quantum Chem. 113, 2019–2039 (2013). doi:10.1002/qua.24438.
   Web of Science ®Google Scholar
• M. Seki, K. Kobayashi and J. Nakahara, J. Phys. Soc. Japan. 50, 2643–2648 (1981). doi:10.1143/JPSJ.50.2643.
   Google Scholar
• H.-C. Lu, H.-K. Chen, B.-M. Cheng and J.F. Ogilvie, Spectrochim. Acta A: Mol. Biomol. Spectrosc. 71, 1485–1491 (2008). doi:10.1016/j.saa.2008.05.007.
   PubMed Web of Science ®Google Scholar
• D.E. Woon, Phys. Chem. Chem. Phys. 17, 28705–28718 (2015). doi:10.1039/C5CP03393D.
   PubMed Web of Science ®Google Scholar
• D.E. Woon, Astrophys. J. 906, 20 (2021). doi:10.3847/1538-4357/abc691.
   Google Scholar
• D.E. Woon, Acc. Chem. Res. 54, 490–497 (2021). doi:10.1021/acs.accounts.0c00717.
   PubMed Web of Science ®Google Scholar
• A.M. Wallace and R.C. Fortenberry, Phys. Chem. Chem. Phys. 23, 24413–24420 (2021). doi:10.1039/d1cp03255k.
   PubMed Web of Science ®Google Scholar
• M. Naganathappa, S. Waghmare and A. Chaudhari, Astrophys. Space Sci. 332, 249–256 (2011). doi:10.1007/s10509-010-0515-7.
   Web of Science ®Google Scholar
• M. Naganathappa and A. Chaudhari, J. Phys. Chem. A. 115, 4743–4756 (2011). doi:10.1021/jp112373k.
   PubMed Web of Science ®Google Scholar
• H.J. Werner, P.J. Knowles, F.R. Manby, J.A. Black, K. Doll, A. Heßelmann, D. Kats, A. Köhn, T. Korona, D.A. Kreplin, Q. Ma, T.F. Miller III, A. Mitrushenkov, K.A. Peterson, I. Polyak, G. Rauhu and M. Sibaev, J. Chem. Phys. 152, 144107 (2020). doi:10.1063/5.0005081.
   PubMed Web of Science ®Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, T. Keith, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision D.01 (Gaussian, Inc., Wallingford, CT, 2009).
   Google Scholar
• T.H. Dunning Jr., J. Chem. Phys. 90, 1007–1023 (1989). doi:10.1063/1.456153.
   Web of Science ®Google Scholar
• R.A. Kendall, T.H. Dunning Jr. and R.J. Harrison, J. Chem. Phys. 96, 6796–6806 (1992). doi:10.1063/1.462569.
   Web of Science ®Google Scholar
• H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803–5814 (1988). doi:10.1063/1.455556.
   Web of Science ®Google Scholar
• P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514–522 (1988). doi:10.1016/0009-2614(88)87412-8.
   Web of Science ®Google Scholar
• H.-J. Werner and P.J. Knowles, J. Chem. Phys. 82, 5053–5063 (1985). doi:10.1063/1.448627.
   Web of Science ®Google Scholar
• P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259–267 (1985). doi:10.1016/0009-2614(85)80025-7.
   Web of Science ®Google Scholar
• R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454–464 (1996). doi:10.1016/0009-2614(96)00440-X.
   Web of Science ®Google Scholar
• M.E. Casida, C. Jamorski, K.C. Casida and D.R. Salahub, J. Chem. Phys. 108, 4439–4449 (1998). doi:10.1063/1.475855.
   Web of Science ®Google Scholar
• R.E. Stratmann, G.E. Scuseria and M.J. Frisch, J. Chem. Phys. 109, 8218–8224 (1998). doi:10.1063/1.477483.
   Web of Science ®Google Scholar
• A. Austin, G. Petersson, M.J. Frisch, F.J. Dobek, G. Scalmani and K. Throssell, J. Chem. Theory Comput. 8, 4989–5007 (2012). doi:10.1021/ct300778e.
   PubMed Web of Science ®Google Scholar
• A.D. Becke, J. Chem. Phys. 98, 5648–5652 (1993). doi:10.1063/1.464913.
   Web of Science ®Google Scholar
• C. Lee, W. Yang and R.G. Parr, Phys. Rev. B. 37, 785–789 (1988). doi:10.1103/PhysRevB.37.785.
   PubMed Web of Science ®Google Scholar
• S. Grimme, J. Comp. Chem. 27, 1787–1799 (2006). doi:10.1002/jcc.20495.
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B. 46, 6671–6687 (1992). doi:10.1103/PhysRevB.46.6671.
   PubMed Web of Science ®Google Scholar
• K. Burke, J.P. Perdew and Y. Wang, in Electronic Density Functional Theory, Recent Progress and New Directions, edited by J.F. Dobson, G. Vignale and M.P. Das (Springer, Boston, MA, 1998), pp. 81−111. doi:10.1007/978-1-4899-0316-7_7
   Google Scholar
• A.D. Becke, J. Chem. Phys. 107, 8554–8560 (1997). doi:10.1063/1.475007.
   Web of Science ®Google Scholar
• P.J. Wilson, T.J. Bradley and D.J. Tozer, J. Chem. Phys. 115, 9233–9242 (2001). doi:10.1063/1.1412605.
   Web of Science ®Google Scholar
• H.L. Schmider and A.D. Becke, J. Chem. Phys. 108, 9624–9631 (1998). doi:10.1063/1.476438.
   Web of Science ®Google Scholar
• A.D. Becke, Phys. Rev. A. 38, 3098–3100 (1988). doi:10.1103/PhysRevA.38.3098.
   PubMed Web of Science ®Google Scholar
• J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581–590 (1998). doi:10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2.
   Web of Science ®Google Scholar
• J.B. Krieger, J. Chen, G.J. Iafrate and A. Savin, in Electron Correlations and Materials Properties, edited by A. Gonis, N. Kioussis and M. Ciftan (Kluwer Academic/Plenum Publishers, New York, NY, 1999), pp. 463–477. doi:10.1007/978-1-4615-4715-0_28.
   Google Scholar
• J. Toulouse, A. Savin and C. Adamo, J. Chem. Phys. 117, 10465–10473 (2002). doi:10.1063/1.1521432.
   Web of Science ®Google Scholar
• A.D. Boese and J.M.L. Martin, J. Chem. Phys. 121, 3405–3416 (2004). doi:10.1063/1.1774975.
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, Phys. Rev. B. 33, 8822–8824 (1986). doi:10.1103/PhysRevB.33.8822.
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996). doi:10.1103/PhysRevLett.77.3865.
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin and J. Sun, Phys. Rev. Lett. 103, 026403 (2009). doi:10.1103/PhysRevLett.103.026403.
   PubMed Web of Science ®Google Scholar
• A.D. Becke and M.R. Roussel, Phys. Rev. A. 39, 3761–3767 (1989). doi:10.1103/PhysRevA.39.3761.
   PubMed Web of Science ®Google Scholar
• J.M. Tao, J.P. Perdew, V.N. Staroverov and G.E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). doi:10.1103/PhysRevLett.91.146401.
   PubMed Web of Science ®Google Scholar
• S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200–1211 (1980). doi:10.1139/p80-159.
   Web of Science ®Google Scholar
• T. Yanai, D. Tew and N. Handy, Chem. Phys. Lett. 393, 51–57 (2004). doi:10.1016/j.cplett.2004.06.011.
   Web of Science ®Google Scholar
• P.M.W. Gill, Mol. Phys. 89, 433–445 (1996). doi:10.1080/002689796173813.
   Web of Science ®Google Scholar
• C. Adamo and V. Barone, J. Comp. Chem. 19, 418–429 (1998). doi:10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V.
   Web of Science ®Google Scholar
• J. Heyd, G. Scuseria and M. Ernzerhof, J. Chem. Phys. 118, 8207–8215 (2003). doi:10.1063/1.1564060.
   Web of Science ®Google Scholar
• H. Iikura, T. Tsuneda, T. Yanai and K. Hirao, J. Chem. Phys. 115, 3540–3544 (2001). doi:10.1063/1.1383587.
   Web of Science ®Google Scholar
• T.M. Henderson, B.G. Jansesko and G.E. Scuseria, J. Chem. Phys. 128, 194105 (2008). doi:10.1063/1.2921797.
   PubMed Web of Science ®Google Scholar
• Y. Zhao, N.E. Schultz and D.G. Truhlar, J. Chem. Theory Comput. 2, 364–382 (2006). doi:10.1021/ct0502763.
   PubMed Web of Science ®Google Scholar
• Y. Zhao, N.E. Schultz and D.G. Truhlar, J. Chem. Phys. 123, 161103 (2005). doi:10.1063/1.2126975.
   PubMed Web of Science ®Google Scholar
• Y. Zhao and D.G. Truhlar, Theor. Chem. Acc. 120, 215–241 (2008). doi:10.1007/s00214-007-0310-x.
   Web of Science ®Google Scholar
• Y. Zhao and D.G. Truhlar, J. Phys. Chem. A. 110, 13126–13130 (2006). doi:10.1021/jp066479k.
   PubMed Web of Science ®Google Scholar
• Y. Zhao and D.G. Truhlar, J. Chem. Phys. 125, 194101 (2006). doi:10.1063/1.2370993.
   PubMed Web of Science ®Google Scholar
• R. Peverati and D.G. Truhlar, J. Phys. Chem. Lett. 2, 2810–2817 (2011). doi:10.1021/jz201170d.
   Web of Science ®Google Scholar
• R. Peverati and D.G. Truhlar, J. Phys. Chem. Lett. 3, 117–124 (2012). doi:10.1021/jz201525m.
   Web of Science ®Google Scholar
• B.J. Lynch, P.L. Fast, M. Harris and D.G. Truhlar, J. Phys. Chem. A. 104, 4811–4815 (2000). doi:10.1021/jp000497z.
   Web of Science ®Google Scholar
• C. Adamo and V. Barone, J. Chem. Phys. 108, 664–675 (1998). doi:10.1063/1.475428.
   Web of Science ®Google Scholar
• A.D. Becke, J. Chem. Phys. 104, 1040–1046 (1996). doi:10.1063/1.470829.
   Web of Science ®Google Scholar
• N.C. Handy and A.J. Cohen, Mol. Phys. 99, 403–412 (2001). doi:10.1080/00268970010018431.
   Web of Science ®Google Scholar
• W.-M. Hoe, A. Cohen and N.C. Handy, Chem. Phys. Lett. 341, 319–328 (2001). doi:10.1016/S0009-2614(01)00581-4.
   Web of Science ®Google Scholar
• M. Ernzerhof and J.P. Perdew, J. Chem. Phys. 109, 3313–3320 (1998). doi:10.1063/1.476928.
   Web of Science ®Google Scholar
• J.P. Perdew, S. Kurth, A. Zupan and P. Blaha, Phys. Rev. Lett. 82, 2544–2547 (1999). doi:10.1103/PhysRevLett.82.2544.
   Web of Science ®Google Scholar
• P. Hohenberg and W. Kohn, Phys. Rev. 136, B864–B871 (1964). doi:10.1103/PhysRev.136.B864.
   Web of Science ®Google Scholar
• F.A. Hamprecht, A.J. Cohen, D.J. Tozer and N.C. Handy, J. Chem. Phys. 109, 6264–6271 (1998). doi:10.1063/1.477267.
   Web of Science ®Google Scholar
• A.D. Boese and N.C. Handy, J. Chem. Phys. 116, 9559–9569 (2002). doi:10.1063/1.1476309.
   Web of Science ®Google Scholar
• V.N. Staroverov, G.E. Scuseria, J. Tao and J.P. Perdew, J. Chem. Phys. 119, 12129–12137 (2003). doi:10.1063/1.1626543.
   Web of Science ®Google Scholar
• T. Van Voorhis and G.E. Scuseria, J. Chem. Phys. 109, 400–410 (1998). doi:10.1063/1.476577.
   Web of Science ®Google Scholar
• J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). doi:10.1063/1.2834918.
   PubMed Web of Science ®Google Scholar
• J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615–6620 (2008). doi:10.1039/B810189B.
   PubMed Web of Science ®Google Scholar
• A.F. Izmaylov, G. Scuseria and M.J. Frisch, J. Chem. Phys. 125, 104103 (2006). doi:10.1063/1.2347713.
   PubMed Web of Science ®Google Scholar
• T.M. Henderson, A.F. Izmaylov, G. Scalmani and G.E. Scuseria, J. Chem. Phys. 131, 044108 (2009). doi:10.1063/1.3185673.
   PubMed Web of Science ®Google Scholar
• X. Xu and W.A. Goddard III, Proc. Natl. Acad. Sci. 101, 2673–2677 (2004). doi:10.1073/pnas.0308730100.
   PubMed Web of Science ®Google Scholar
• N.M. O’Boyle, A.L. Tenderholt and K.M. Langner, J. Comput. Chem. 29, 839–845 (2008). doi:10.1002/jcc.20823.
   PubMed Web of Science ®Google Scholar
• K.P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. 4. Constants of Diatomic Molecules (Van Nostrand Reinhold Co., New York, 1979).
   Google Scholar
• P.-F. Loos, A. Scemana, A. Blondel, Y. Garniron, M. Caffarel and D. Jaquemin, J. Chem. Theory Comput. 14, 4360–4379 (2018). doi:10.1021/acs.jctc.8b00406.
   PubMed Web of Science ®Google Scholar
• A. Mukhopadydya, S.S. Xantheas and R.J. Saykally, Chem. Phys. Lett. 700, 163–175 (2018). doi:10.1016/j.cplett.2018.03.057.
   Web of Science ®Google Scholar
• J.S. Lee and S.Y. Park, J. Chem. Phys. 112, 230–237 (2000). doi:10.1063/1.480575.
   Web of Science ®Google Scholar
• J. Liang, X. Feng, D. Hait and M. Head-Gordon, J. Chem. Theory Comput. 18, 3460–3473 (2022). doi:10.1021/acs.jctc.2c00160.
   PubMed Web of Science ®Google Scholar
• C. Suellen, R. Garcia Freitas, P.-F. Loos and D. Jacquemin, J. Chem. Theory Comput. 18, 4581–4590 (2022). doi:10.1021/acs.jctc.9b00446.
   Google Scholar