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

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	437-440
Nombre de pages	4
journal	Chemical Physics Letters
Volume	137
Numéro de publication	5
Les DOIs	https://doi.org/10.1016/0009-2614(87)80229-4
état	Publié - 26 juin 1987
Modification externe	Oui

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10.1016/0009-2614(87)80229-4

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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.",

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year = "1987",

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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

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VL - 137

SP - 437

EP - 440

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

Résumé

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