Accurate electron densities of the hydrogen molecule

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, , Citation R Moszynski and K Szalewicz 1987 J. Phys. B: Atom. Mol. Phys. 20 4347 DOI 10.1088/0022-3700/20/17/015

0022-3700/20/17/4347

Abstract

Various types of electron density have been calculated for the H2 molecular using accurate wavefunctions expressed in terms of explicitly correlated Gaussian-type geminals. The difference density (with respect to the densities of free atoms superimposed at the molecular geometry) has been averaged over vibrations and rotations. The other densities considered include the difference density with respect to the Hartree-Fock density, the radial density, the density along the molecular axis and the density describing the correlation hole.

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10.1088/0022-3700/20/17/015