Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

Gilles Ohanessian; Philippe C. Hiberty

doi:10.1016/0009-2614(87)80229-4

Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

Gilles Ohanessian, Philippe C. Hiberty

Université Paris-Saclay

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

Abstract

The use of orthogonalized atomic orbitals in valence bond type wavefunctions is critically examined. By analyzing a test case in detail, it is shown that the simple interpretation of such wavefunctions in terms of weighted chemical formulae can be misleading.

Original language	English
Pages (from-to)	437-440
Number of pages	4
Journal	Chemical Physics Letters
Volume	137
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(87)80229-4
Publication status	Published - 26 Jun 1987
Externally published	Yes

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title = "Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions",

abstract = "The use of orthogonalized atomic orbitals in valence bond type wavefunctions is critically examined. By analyzing a test case in detail, it is shown that the simple interpretation of such wavefunctions in terms of weighted chemical formulae can be misleading.",

author = "Gilles Ohanessian and Hiberty, \{Philippe C.\}",

year = "1987",

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journal = "Chemical Physics Letters",

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AU - Ohanessian, Gilles

AU - Hiberty, Philippe C.

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N2 - The use of orthogonalized atomic orbitals in valence bond type wavefunctions is critically examined. By analyzing a test case in detail, it is shown that the simple interpretation of such wavefunctions in terms of weighted chemical formulae can be misleading.

AB - The use of orthogonalized atomic orbitals in valence bond type wavefunctions is critically examined. By analyzing a test case in detail, it is shown that the simple interpretation of such wavefunctions in terms of weighted chemical formulae can be misleading.

U2 - 10.1016/0009-2614(87)80229-4

DO - 10.1016/0009-2614(87)80229-4

M3 - Article

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VL - 137

SP - 437

EP - 440

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

Abstract

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