Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

Benhui Yang, P. Zhang, C. Qu, P. C. Stancil, J. M. Bowman, N. Balakrishnan, R. C. Forrey

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)28425-28434
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number45
DOIs
StatePublished - Jan 1 2018

Fingerprint

Potential energy surfaces
Quenching
potential energy
Rigid rotors
Astrophysics
collisions
cross sections
coefficients
quenching
Electronic structure
rigid rotors
Polynomials
Scattering
vibrational states
astrophysics
polynomials
electronic structure
approximation
scattering
Temperature

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Yang, Benhui ; Zhang, P. ; Qu, C. ; Stancil, P. C. ; Bowman, J. M. ; Balakrishnan, N. ; Forrey, R. C. / Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface. In: Physical Chemistry Chemical Physics. 2018 ; Vol. 20, No. 45. pp. 28425-28434.
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Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface. / Yang, Benhui; Zhang, P.; Qu, C.; Stancil, P. C.; Bowman, J. M.; Balakrishnan, N.; Forrey, R. C.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 45, 01.01.2018, p. 28425-28434.

Research output: Contribution to journalArticle

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AU - Zhang, P.

AU - Qu, C.

AU - Stancil, P. C.

AU - Bowman, J. M.

AU - Balakrishnan, N.

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