Bounds to quantum mechanical properties; extensions of the Weinhold-Wang procedure

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

doi:10.1088/0022-3700/8/4/009

Bounds to quantum mechanical properties; extensions of the Weinhold-Wang procedure

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

^*Corresponding author for this work

Institute of Chemistry

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

6 Scopus citations

Abstract

The Weinhold-Wang formula (1971) for bounds to overlap integrals has been generalized so as to yield bounds to other quantum mechanical properties, including energies, expectation values and transition integrals. Calculations were performed for the hydrogen atom as well as for the hydrogen molecular ion, with excellent results.

Original language	English
Article number	009
Pages (from-to)	513-524
Number of pages	12
Journal	Journal of Physics B: Atomic and Molecular Physics
Volume	8
Issue number	4
DOIs	https://doi.org/10.1088/0022-3700/8/4/009
State	Published - 1975

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title = "Bounds to quantum mechanical properties; extensions of the Weinhold-Wang procedure",

abstract = "The Weinhold-Wang formula (1971) for bounds to overlap integrals has been generalized so as to yield bounds to other quantum mechanical properties, including energies, expectation values and transition integrals. Calculations were performed for the hydrogen atom as well as for the hydrogen molecular ion, with excellent results.",

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AU - Leopold, J. G.

AU - Cohen, M.

AU - Katriel, J.

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AB - The Weinhold-Wang formula (1971) for bounds to overlap integrals has been generalized so as to yield bounds to other quantum mechanical properties, including energies, expectation values and transition integrals. Calculations were performed for the hydrogen atom as well as for the hydrogen molecular ion, with excellent results.

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Bounds to quantum mechanical properties; extensions of the Weinhold-Wang procedure

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