Evaluation of Some Electron Repulsion Integrals Needed in Molecular Quantum Mechanics. II. Use of the Neumann Expansion in Evaluation of Two Electron Three‐Center Repulsion Integrals
- 1 January 1954
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 22 (1) , 114-119
- https://doi.org/10.1063/1.1739816
Abstract
Formulation of two types of three‐center electron interaction integrals in convergent series is explicitly considered. These expressions place no restrictions on the effective nuclear charges of the composite atomic orbitals. The basic expansions are made in elliptical coordinates. The auxiliary functions used are discussed in detail and when of known form, references to the original literature are cited. Examples arising in the triatomic hydrogen molecular complex are given. Possibilities of extension of the method to complex molecules are pointed out.Keywords
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