Ab initio static polarisabilities of N2and linear symmetric CO2in the Hartree-Fock approximation: variation with internuclear separation

Abstract

Ab initio SCF calculations in the Hartree-Fock approximation of static parallel and perpendicular polarisabilities and their first derivatives for CO₂ and N₂ are reported. For N₂, results for values of the internuclear separation from 1.7 to 2.4 a₀ are presented. For CO₂, only the linear symmetric-stretch geometries are considered, and polarisabilities are given for values of the oxygen-carbon separation from 2.0 to 2.4 a₀.