Collision and transport properties of Rg+Cl(2P) and Rg+Cl−(1S) (Rg=Ar, Kr) from ab initio potentials

Abstract

Highly accurate ab initio coupled cluster theory calculations, with single, double and noniterative triple excitations [CCSD(T)], and with the extended basis set augmented by the bond functions, were performed for the interactions of chlorine atom and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent and reliable set of multiproperty potentials capable of reproducing all the available experimental data, namely: Total cross sections for Rg+Cl, reduced mobilities and diffusion coefficients for Rg+Cl−, as well as the data of spectroscopic zero electron kinetic energy experiments [see Buchachenko et al., J. Chem. Phys. 114, 9929 (2001), following paper]. The relative accuracy of available interaction potentials is discussed.