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.

Abstract

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: 2?and 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.

Citation

Tuttle, W. D., Thorington, R. L., Viehland, L. A., & Wright, T. G. (in press). Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar). Molecular Physics, 115(4), https://doi.org/10.1080/00268976.2016.1269965

• Journal Article Type: Article
• Acceptance Date: Dec 28, 2016
• Online Publication Date: Jan 12, 2017
• Deposit Date: Nov 29, 2016
• Publicly Available Date: Jan 12, 2017
• Journal: Molecular Physics
• Print ISSN: 0026-8976
• Electronic ISSN: 1362-3028
• Publisher: Taylor & Francis Open
• Peer Reviewed: Peer Reviewed
• Volume: 115
• Issue: 4
• DOI: https://doi.org/10.1080/00268976.2016.1269965
• Public URL: https://nottingham-repository.worktribe.com/output/840806
• Publisher URL: http://www.tandfonline.com/doi/full/10.1080/00268976.2016.1269965
• Additional Information: This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 12/01/2017, available online: http://www.tandfonline.com/10.1080/00268976.2016.1269965