Cusp Conditions for Molecular Wavefunctions

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...

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Veröffentlicht in:The Journal of chemical physics 1966-07, Vol.45 (2), p.556-559
Hauptverfasser: Pack, Russell T, Brown, W. Byers
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1727605