Molecular study of Ar++Ar collisions

Publisher Website
Google Scholar
Abstract
The authors report calculations of 'quasi-diabatic' potential energy curves and wave-functions which extend the earlier results of Gilbert and Wahl (1971) to both smaller internuclear separations and to several excited states. Calculations at small internuclear distance, 0<or=R<or=1 bohr, involving one and three-centre LCAO-SCF techniques provide an ab initio correlation diagram of the type previously estimated by Lichten (1967). Elastic differential cross sections at low and moderate energies are obtained from the computed potentials and effects of spin-orbit coupling and dynamical non-adiabatic interactions are discussed. In addition new differential measurements on the 4s and 4p excitation cross sections of Ar are presented and interpreted in terms of 'quasi-diabatic' crossings of potential energy curves and 'diabatic MO' crossings.