Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)Tools 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 Full text not available from this repository.AbstractWe 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.
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