## 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:

- Department of Physics and Astronomy and Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, United States
- Department of Chemistry, Duke University, Durham, North Carolina 27708, United States
- Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
- Department of Chemistry, University of Nevada, Las Vegas, Nevada 89154, United States
- 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
- 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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