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Title: Full-Dimensional Quantum Dynamics of SiO in Collision with H 2

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.

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [1]; ORCiD logo [3];  [4];  [5];  [6]
  1. Department of Physics and Astronomy and Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, United States
  2. Department of Chemistry, Duke University, Durham, North Carolina 27708, United States
  3. Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
  4. Department of Chemistry, University of Nevada, Las Vegas, Nevada 89154, United States
  5. Centre for Theoretical Atomic, Molecular and Optical Physics (CTAMOP), School of Mathematics and Physics, Queen’s University Belfast, The David Bates Building, 7 College Park, Belfast BT7 1NN, United Kingdom
  6. Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610, United States
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
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
Country of Publication:
United States
Language:
English

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 H 2. 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 H 2. United States. 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., and Forrey, R. C. Sat . "Full-Dimensional Quantum Dynamics of SiO in Collision with H 2". United States. doi: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 H 2},
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 = {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.},
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 = {2018},
month = {2}
}

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