Convergency of some properties of electrostatically interacting molecules from accurate CI multipole function calculations

Publisher Website
Google Scholar
Abstract
The electric multipole moments up to the hexadecapole, as well as their first and second derivatives with respect to internuclear distance, have been calculated from near Hartree-Fock wavefunctions supplemented by medium size CI treatments. For HF the octupolar and hexadecapolar moments are respectively Ω zzz = 1·699 DÅ2, Φ zzzz = 1·804 DÅ3, while for HCl Ω zzz = 2·446 DÅ2 and Φ zzzz = 4·704 DÅ3. Lower moments are in agreement with experimental values. The convergency of two expansions of the electrostatic potential, that differ in the way they are quenched, as well as the corresponding geometries is then discussed. It is concluded that the expansion should be exponent truncated (ET) rather than moment truncated (MT).

This publication has 38 references indexed in Scilit: