Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH + (Rg = He, Ne, Ar, Kr, Xe): ab initio study

Abstract

Extensive ab initio calculations of static electric properties of molecular ions of general formula RgH + (Rg = He, Ne, Ar, Kr, Xe) involving the finite field method and coupled cluster CCSD(T) approach have been done. The relativistic effects were taken into account by Douglas–Kroll–Hess approximation. The numerical stability and reliability of calculated values have been tested using the systematic sequence of Dunning’s cc-pVXZ-DK and ANO-RCC-VQZP basis sets. The influence of ZPE and pure vibrational contribution has been discussed. The component α zz has increasing trend in RgH + while the relativistic effect on α zz leads to a small increase of this molecular parameter.