Anisotropy of the Coulomb hole in H2

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Abstract
The sensitivity of P(u), the probability density for the interelectronic distance, and the radial Coulomb hole Delta P(u) to wavefunction quality is examined for the ground state of H2. The probability density I(u) for the interelectronic vector is computed from a highly accurate correlated wavefunction and the most probable orientation of u is found to be perpendicular to the molecular axis. A cylindrical coordinate representation of the anisotropic Coulomb hole in H2 is displayed together with its longitudinal and transverse projections. The latter seem to be more useful quantities for the study of Coulomb correlation in linear molecules than the radial Delta P, which is most appropriate for atoms. It is shown that in H2 Coulomb correlation has a greater effect on the longitudinal projection of I(u) than on its transverse projection.

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