Computational studies of HCCCCS isomers

Abstract

The recent identification of interstellar molecules HCCCHCCC and HCCCCS in TMC-1 has prompted an ab initio investigation of these isomers. The isomers of HCCCHCCC have been studied previously but not so much HCCCCS. In this paper we carry out high-level CCSD(T) calculations to characterise the lowest eleven isomers of HCCCCS. We also apply complete basis set extrapolation including core correlation and relativistic effects to further investigate the key isomers and provide high-precision rotational constants which will hopefully aid astronomers in their assignments.

Source: This image has been adapted from http://www.eso.org/public/images/eso1209d/ licensed under CC BY-SA 3.0.

GRAPHICAL ABSTRACT

KEYWORDS:

• HCCCCS isomers
• interstellar molecules
• structures
• rotational constants
• CBS extrapolation

Acknowledgements

This work was inspired by the work and career of Tim Lee who we will miss greatly. The calculations were carried out on the NCI National Facility in Canberra, Australia, which is supported by the Australian Commonwealth Government.

Disclosure statement

No potential conflict of interest was reported by the author(s).