New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients
- LERMA, UMR8112, PSL Research University, Observatoire de Paris, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 5 Place Janssen, 92195 Meudon (France)
- LNE-SYRTE, PSL Research University, Observatoire de Paris, Sorbonne Universités, UPMC Univ Paris 06, CNRS, LNE, 61 Av. de l’Observatoire, 75014 Paris (France)
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.
- OSTI ID:
- 22493463
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Collisional excitation of NH(X{sup 3}Σ{sup −}) by Ne: Potential energy surface, scattering calculations, and comparison with experiments
A hierarchical family of three-dimensional potential energy surfaces for He-CO
Related Subjects
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