Inelastic Vibrational Dynamics of CS in Collision with H2 Using a Full-dimensional Potential Energy Surface
Document Type
Article
Publication Date
10-31-2018
Publication Title
Physical Chemistry Chemical Physics
Volume
20
Issue
45
First page number:
28425
Last page number:
28434
Abstract
We report a six-dimensional (6D) potential energy surface (PES) for the CS–H2 system computed using high-level electronic structure theory and fitted using a hybrid invariant polynomial method. Full-dimensional quantum close-coupling scattering calculations have been carried out using this potential for rotational and, for the first time, vibrational quenching transitions of CS induced by H2. State-to-state cross sections and rate coefficients for rotational transitions in CS from rotational levels j1 = 0–5 in the ground vibrational state are compared with previous theoretical results obtained using a rigid-rotor approximation. For vibrational quenching, state-to-state and total cross sections and rate coefficients were calculated for the vibrational transitions in CS(v1 = 1,j1) + H2(v2 = 0,j2) → CS(v1′ = 0,j1′) + H2(v2′ = 0,j2′) collisions, for j1 = 0–5. Cross sections for collision energies in the range 1 to 3000 cm−1 and rate coefficients in the temperature range of 5 to 600 K are obtained for both para-H2 (j2 = 0) and ortho-H2 (j2 = 1) collision partners. Application of the computed results in astrophysics is also discussed.
Disciplines
Physical Chemistry
Language
English
Repository Citation
Yang, B.,
Zhang, P.,
Qu, C.,
Stancil, P. C.,
Bowman, J. M.,
Naduvalath, B.,
Forrey, R. C.
(2018).
Inelastic Vibrational Dynamics of CS in Collision with H2 Using a Full-dimensional Potential Energy Surface.
Physical Chemistry Chemical Physics, 20(45),
28425-28434.
http://dx.doi.org/10.1039/c8cp05819a