Electron density functions for simple molecules.

Abstract:

: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.

authors

Pearson RG,Palke WE

doi

10.1073/pnas.77.4.1725

subject

Has Abstract

pub_date

1980-04-01 00:00:00

pages

1725-7

issue

4

eissn

0027-8424

issn

1091-6490

journal_volume

77

pub_type

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