Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)
We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis s...
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| Format: | Article |
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Taylor & Francis
2017
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| Online Access: | https://eprints.nottingham.ac.uk/39032/ |
| _version_ | 1848795746844803072 |
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| author | Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Wright, Timothy G. |
| author_facet | Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Wright, Timothy G. |
| author_sort | Tuttle, William D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si+(2P), and calculate the interatomic potentials for the terms that arise from this: 2and 2+. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C+ and Si+. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si+ in He. |
| first_indexed | 2025-11-14T19:36:59Z |
| format | Article |
| id | nottingham-39032 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:36:59Z |
| publishDate | 2017 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-390322020-05-04T18:30:58Z https://eprints.nottingham.ac.uk/39032/ Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Wright, Timothy G. We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si+(2P), and calculate the interatomic potentials for the terms that arise from this: 2and 2+. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C+ and Si+. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si+ in He. Taylor & Francis 2017-01-12 Article PeerReviewed Tuttle, William D., Thorington, Rebecca L., Viehland, Larry A. and Wright, Timothy G. (2017) Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar). Molecular Physics, 115 (4). pp. 437-446. ISSN 1362-3028 http://www.tandfonline.com/doi/full/10.1080/00268976.2016.1269965 doi:10.1080/00268976.2016.1269965 doi:10.1080/00268976.2016.1269965 |
| spellingShingle | Tuttle, William D. Thorington, Rebecca L. Viehland, Larry A. Wright, Timothy G. Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title | Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title_full | Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title_fullStr | Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title_full_unstemmed | Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title_short | Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar) |
| title_sort | theoretical study of si+(2pj)-rg complexes and transport of si+(2pj) in rg (rg = he – ar) |
| url | https://eprints.nottingham.ac.uk/39032/ https://eprints.nottingham.ac.uk/39032/ https://eprints.nottingham.ac.uk/39032/ |