Theoretical study of Si super(+)( super(2) P sub(J))-RG complexes and transport of Si super(+)( super(2) P sub(J)) 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- zeta and quintuple- zeta quality; each point is counterpoise-corrected and extrapolated to th...

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Bibliographic Details
Published in:Molecular physics 2017-02, Vol.115 (4), p.437-446
Main Authors: Tuttle, William D, Thorington, Rebecca L, Viehland, Larry A, Wright, Timothy G
Format: Article
Language:English
Subjects:
Cations
Extrapolation
Mathematical analysis
Molecular physics
Neon
Rare gases
Silicon
Transport
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Summary: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- zeta and quintuple- zeta 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 super(+)( super(2) P), and calculate the interatomic potentials for the terms that arise from this: super(2) capital pi and super(2) capital sigma super(+). 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 super(+) and Si super(+). Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si super(+) in He.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2016.1269965