Electron Pair Distribution in Chemical Bond Formation

Abstract

The chemical formation process from the study of radial intracule densities by constructing the relaxation holes, Dh(u), resulting from the difference between the actual radial intracule density and the nonrelaxed one, which is obtained from atomic radial intracule densities and the pair density constructed from the overlap of the atomic densities has been studied. Our results show that the internal reorganization of electron pairs prior to bond formation and the covalent bond formation from electrons in separate atoms are completely recognizable processes from the shape of the relaxation hole, Dh(u). The magnitude of Dh(u), the shape of Dh(u) for all u < Req and the distance between the minimum and the maximum in Dh(u) provide further information about the nature of the chemical bond formed. A computational affordable approach to calculate the radial intracule density from approximate pair densities has been also suggested, paving the way to study electronpair distributions in larger systems