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Title: New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients

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{sup +}–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{sup +} 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{sup +}–He system. The HCS{sup +}–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.
Authors:
;  [1] ;  [2]
  1. LERMA, UMR8112, PSL Research University, Observatoire de Paris, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 5 Place Janssen, 92195 Meudon (France)
  2. LNE-SYRTE, PSL Research University, Observatoire de Paris, Sorbonne Universités, UPMC Univ Paris 06, CNRS, LNE, 61 Av. de l’Observatoire, 75014 Paris (France)
Publication Date:
OSTI Identifier:
22493463
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; CROSS SECTIONS; DE-EXCITATION; HELIUM; HYDROGEN COMPOUNDS; ION-ATOM COLLISIONS; MOLECULAR IONS; ORGANIC SULFUR COMPOUNDS; POTENTIAL ENERGY; ROTATIONAL STATES; SCATTERING; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0000-0013 K; TEMPERATURE RANGE 0013-0065 K; TEMPERATURE RANGE 0065-0273 K