Full-Dimensional Quantum Dynamics of SiO in Collision with H2
Abstract
Here, 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) approach 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 findings 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.
- Authors:
-
- Univ. of Georgia, Athens, GA (United States)
- Duke Univ., Durham, NC (United States)
- Emory Univ., Atlanta, GA (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
- Queen's Univ., Belfast, Northern Ireland (United Kingdom)
- Pennsylvania State Univ., University Park, PA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE; National Science Foundation (NSF)
- OSTI Identifier:
- 1480258
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 122; Journal Issue: 6; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Yang, Benhui, Zhang, P., Qu, Chen, Wang, X. H., Stancil, P. C., Bowman, J. M., Balakrishnan, N., McLaughlin, B. M., and Forrey, R. C. Full-Dimensional Quantum Dynamics of SiO in Collision with H2. United States: N. p., 2018.
Web. doi: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. United States. 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., and Forrey, R. C. Wed .
"Full-Dimensional Quantum Dynamics of SiO in Collision with H2". United States. https://doi.org/10.1021/acs.jpca.7b09762. https://www.osti.gov/servlets/purl/1480258.
@article{osti_1480258,
title = {Full-Dimensional Quantum Dynamics of SiO in Collision with H2},
author = {Yang, Benhui and Zhang, P. and Qu, Chen and Wang, X. H. and Stancil, P. C. and Bowman, J. M. and Balakrishnan, N. and McLaughlin, B. M. and Forrey, R. C.},
abstractNote = {Here, 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) approach 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 findings 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.},
doi = {10.1021/acs.jpca.7b09762},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 6,
volume = 122,
place = {United States},
year = {Wed Jan 24 00:00:00 EST 2018},
month = {Wed Jan 24 00:00:00 EST 2018}
}
Web of Science
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