A study of the weinhold-wang bounds to overlap integrals

J. G. Leopold; J. Katriel; M. Cohen

doi:10.1016/0301-0104(74)80071-6

A study of the weinhold-wang bounds to overlap integrals

J. G. Leopold^*, J. Katriel, M. Cohen

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The Weinhold-Wang extension of the Braun-Rebane formula for bounds to overlap integrals has been investigated numerically for the first and second excited s states of the hydrogen atom. The effect of the choice of basis sets is demonstrated with particular emphasis on the difference between a complete set and an incomplete set of expansion functions.

Original language	English
Pages (from-to)	290-295
Number of pages	6
Journal	Chemical Physics
Volume	3
Issue number	2
DOIs	https://doi.org/10.1016/0301-0104(74)80071-6
State	Published - Feb 1974
Externally published	Yes

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title = "A study of the weinhold-wang bounds to overlap integrals",

abstract = "The Weinhold-Wang extension of the Braun-Rebane formula for bounds to overlap integrals has been investigated numerically for the first and second excited s states of the hydrogen atom. The effect of the choice of basis sets is demonstrated with particular emphasis on the difference between a complete set and an incomplete set of expansion functions.",

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year = "1974",

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AB - The Weinhold-Wang extension of the Braun-Rebane formula for bounds to overlap integrals has been investigated numerically for the first and second excited s states of the hydrogen atom. The effect of the choice of basis sets is demonstrated with particular emphasis on the difference between a complete set and an incomplete set of expansion functions.

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A study of the weinhold-wang bounds to overlap integrals

Abstract

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