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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.


William D. Tuttle

Rebecca L. Thorington

Larry A. Viehland

Timothy G. Wright


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.


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),

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
Public URL
Publisher URL
Additional Information This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 12/01/2017, available online:


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