Gaussian functions in Hylleraashyphen;configuration interaction calculations. III. Wave functions for theXthinsp;1xgr;+gstate of hydrogen

摘要

The Hylleraashyphen;CI method with Cartesian Gaussian basis functions of various sizes has been used to calculate the ground state energies and wave functions for the hydrogen molecule at internuclear distances of 1.0, 1.4011, 4.0, and 8.0 bohr. The best basis sets reproduce energies obtained with the confocal elliptical coordinates by Kolosetal. to within 0.3 cmminus;1. A few cross sections of the wave functions are presented graphically, showing clearly that the improvement of Hylleraashyphen;CI over conventional CI is due to the presence of a slightly deeper Coulomb hole around the electrons.