Electron density functions for simple molecules.
Trial electron density functions have some conceptual and computational advantages over wave functions. The properties of some simple density functions for H(+) (2) and H(2) are examined. It appears that for a diatomic molecule a good density function would be given by rho = N(A(2) + B(2)), in which A and B are short sums of s, p, d, etc. orbitals centered on each nucleus. Some examples are also given for electron densities that are appropriate for excited states.
Department of Chemistry, University of California, Santa Barbara, California 93106.
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Pearson
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Palke