Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)

Tuttle, William D. and Thorington, Rebecca L. and 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 . pp. 1-10. ISSN 1362-3028

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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.

Item Type: Article
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
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1080/00268976.2016.1269965
Depositing User: Bramwell, Roseanna
Date Deposited: 29 Nov 2016 11:14
Last Modified: 17 Jan 2017 12:55
URI: http://eprints.nottingham.ac.uk/id/eprint/39032

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