Accurate electron densities of the hydrogen molecule
- 14 September 1987
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 20 (17) , 4347-4364
- https://doi.org/10.1088/0022-3700/20/17/015
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.Keywords
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