Full-Dimensional Quantum Dynamics of SiO in Collision with H2

Benhui Yang, P. Zhang, Chen Qu, X. H. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, B. M. McLaughlin, R. C. Forrey

Research output: Contribution to journalArticle

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Abstract

We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) method and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v1 = 0, j1 = 1-5 of SiO in collision with H2 are calculated for collision energies between 1.0 and 5000 cm-1. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H2 (p-H2) are compared with previous approximate results which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v1 = 1, j1 = 0 and 1) in collisions with p-H2 (v2 = 0, j2 = 0) and ortho-H2 (o-H2) (v2 = 0, j2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

Original languageEnglish (US)
Pages (from-to)1511-1520
Number of pages10
JournalJournal of Physical Chemistry A
Volume122
Issue number6
DOIs
StatePublished - Feb 15 2018

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Quenching
Astrophysics
Potential energy surfaces
collisions
coefficients
Polynomials
Scattering
quenching
cross sections
rotational states
astrophysics
polynomials
Temperature
potential energy
scattering
interactions
temperature
energy

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Yang, B., Zhang, P., Qu, C., Wang, X. H., Stancil, P. C., Bowman, J. M., ... Forrey, R. C. (2018). Full-Dimensional Quantum Dynamics of SiO in Collision with H2. Journal of Physical Chemistry A, 122(6), 1511-1520. https://doi.org/10.1021/acs.jpca.7b09762
Yang, Benhui ; Zhang, P. ; Qu, Chen ; Wang, X. H. ; Stancil, P. C. ; Bowman, J. M. ; Balakrishnan, N. ; McLaughlin, B. M. ; Forrey, R. C. / Full-Dimensional Quantum Dynamics of SiO in Collision with H2. In: Journal of Physical Chemistry A. 2018 ; Vol. 122, No. 6. pp. 1511-1520.
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Yang, B, Zhang, P, Qu, C, Wang, XH, Stancil, PC, Bowman, JM, Balakrishnan, N, McLaughlin, BM & Forrey, RC 2018, 'Full-Dimensional Quantum Dynamics of SiO in Collision with H2', Journal of Physical Chemistry A, vol. 122, no. 6, pp. 1511-1520. https://doi.org/10.1021/acs.jpca.7b09762

Full-Dimensional Quantum Dynamics of SiO in Collision with H2. / Yang, Benhui; Zhang, P.; Qu, Chen; Wang, X. H.; Stancil, P. C.; Bowman, J. M.; Balakrishnan, N.; McLaughlin, B. M.; Forrey, R. C.

In: Journal of Physical Chemistry A, Vol. 122, No. 6, 15.02.2018, p. 1511-1520.

Research output: Contribution to journalArticle

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AU - Qu, Chen

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AB - We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) method and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v1 = 0, j1 = 1-5 of SiO in collision with H2 are calculated for collision energies between 1.0 and 5000 cm-1. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H2 (p-H2) are compared with previous approximate results which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v1 = 1, j1 = 0 and 1) in collisions with p-H2 (v2 = 0, j2 = 0) and ortho-H2 (o-H2) (v2 = 0, j2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

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Yang B, Zhang P, Qu C, Wang XH, Stancil PC, Bowman JM et al. Full-Dimensional Quantum Dynamics of SiO in Collision with H2. Journal of Physical Chemistry A. 2018 Feb 15;122(6):1511-1520. https://doi.org/10.1021/acs.jpca.7b09762