Electron Distributions for the Helium Atom–Hydrogen Molecule System

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Abstract
A study is made of the electron distribution generated by self-consistent field wavefunctions for the hydrogen molecule–helium atom system. The electron density is studied by means of electron density contour plots and plots of the difference between the electron density for interacting hydrogen molecule and helium atom systems and the noninteracting hydrogen molecule and helium atom. A population analysis technique is applied to these wavefunctions. Though the population analysis is a rather unrealistic method of distributing the electrons among and between the nuclei, it appears to give a qualitatively correct description of the electron distribution. The wavefunction studied gives a potential surface on which the H2 molecule tends to contract when the He atom approaches. This is true even when He approaches the H2 at an angle of 90° to the internuclear axis. The population analysis reflects this effect by showing an increase in the H2 bond population as He approaches.

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