Theoretical study of Si+(2PJ)–RG complexes and transport of Si+(2PJ) in RG (RG = He–Ar). (16th February 2017)

• Record Type: Journal Article
• Authors: Tuttle, William D.; Thorington, Rebecca L.; Viehland, Larry A.; Wright, Timothy G.
• Is Part Of: Molecular physics. Volume 115:Number 4(2017)
• Page Start: 437
• Page End: 446
• Publication Date: 2017-02-16
• Subjects: Silicon cation -- rare gas -- complex -- ion mobility; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1269965
• Languages: English
• ISSNs: 0026-8976

Abstract

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-ζ and quintuple-ζ 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 + ( 2 P ), and calculate the interatomic potentials for the terms that arise from this: 2 Π and 2 Σ + . 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. GRAPHICAL ABSTRACT: