Computational studies of HCCCCS isomers

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. [GRAPHICS] Source: This image has been adapted from licensed under CC BY-SA 3.0.