Abstract
A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS+-He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS+ by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO+-He system. The HCS+-He rate coefficients for the strongest transitions differ by factors of up to 2.5 from previous rate coefficients; thus, analysis of astrophysical spectra should be reconsidered with the new rate coefficients.
Recommended Citation
M. Dubernet et al., "New Potential Energy Surface for the HCS⁺-He System and Inelastic Rate Coefficients," Journal of Chemical Physics, vol. 143, no. 4, American Institute of Physics (AIP) Publishing, Jul 2015.
The definitive version is available at https://doi.org/10.1063/1.4926839
Department(s)
Chemistry
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
©2015 AIP Publishing, All rights reserved.
Publication Date
28 Jul 2015
