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

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 + ( 2 P), 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.2

Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He–Rn): interaction potentials, spectroscopy, and ion transport coefficients

“…In the present paper, we extend our earlier work on the C + –RG (RG = He–Xe) 36,37 and Si + –RG (RG = He–Ar) 38 complexes. We consider Si + interacting with the heavier RG atoms (RG = Kr–Rn) and Ge + interacting with RG = He–Rn.…”

“…cValues for Si + –RG (RG = He–Ar) are undertaken as part of the work reported in ref. 38, but were not reported therein.…”

“…The potentials for Si + –RG (RG = He–Ar) were shown and discussed in ref. 38, and an analysis of the spectroscopic constants was given therein. (The Si + –RG potential data were not given in ref.…”

“…The spectroscopic constants obtained from the non-spin–orbit interaction potentials are presented in Table 1 for Si + –RG and in Table 2 for Ge + –RG; for the former, we have included the values from ref. 38 for Si + –RG (RG = He–Ar), for comparison.…”

Data Needs for Modeling Low-Temperature Non-Equilibrium Plasmas: The LXCat Project, History, Perspectives and a Tutorial

“…Data for 424 positively or negatively charged atomic and molecular ions is available for a wide variety of elements across the periodic table of elements (see also Figure 6). Some of the notable changes and extensions since 2016 in the Viehland database involve ions of C [162,163], Co, Cr, and Ni [164], Gd [165], K [166,167], Mg [168][169][170][171], O [172,173], S [174], and Si [175].…”