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July 15, 1966The Journal of Chemical Physics505 citations

Cusp Conditions for Molecular Wavefunctions

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RPRussell T PackWBW. Byers Brown

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Abstract

The conditions on the behavior of a wavefunction for a system of charged particles near the coalescence of any two of them are derived. The new features of the derivation are: (a) the fixed-nucleus approximation is not required; (b) the wavefunction is not spherically averaged; (c) the wavefunction can have a node at the singularity; and (d) the consequences of the two particles being identical are examined. In addition to the general treatment, the electron—nucleus cusp conditions for diatomic molecules are discussed in detail.

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Cite This Study

Pack et al. (1966) studied this question.

synapsesocial.com/papers/6a06be0102b4a6d6a3d3c323https://doi.org/10.1063/1.1727605
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