On the theory of valence and bonding: A further generalization

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Ab initio and semiempirical definitions of atomic valence, anisotropy, and degree of bonding between pairs of atoms have previously been applied to LCAO-MO RHF, UHF or GVB wavefunctions. It is shown that the same definitions can be applied to a CI wavefunction. Numerical examples are given as well a...

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Detalles Bibliográficos
Autores principales: Medrano, Jorge A., Reale, Héctor Fernando, Bochicchio, Roberto Carlos
Publicado: 1986
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v135_nC_p117_Medrano
http://hdl.handle.net/20.500.12110/paper_01661280_v135_nC_p117_Medrano
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_01661280_v135_nC_p117_Medrano2023-06-08T15:15:07Z On the theory of valence and bonding: A further generalization Medrano, Jorge A. Reale, Héctor Fernando Bochicchio, Roberto Carlos Ab initio and semiempirical definitions of atomic valence, anisotropy, and degree of bonding between pairs of atoms have previously been applied to LCAO-MO RHF, UHF or GVB wavefunctions. It is shown that the same definitions can be applied to a CI wavefunction. Numerical examples are given as well as a comparison of the result of "opening shells" by means of CI or GVB. © 1986. Fil:Medrano, J.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Reale, H.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1986 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v135_nC_p117_Medrano http://hdl.handle.net/20.500.12110/paper_01661280_v135_nC_p117_Medrano
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Ab initio and semiempirical definitions of atomic valence, anisotropy, and degree of bonding between pairs of atoms have previously been applied to LCAO-MO RHF, UHF or GVB wavefunctions. It is shown that the same definitions can be applied to a CI wavefunction. Numerical examples are given as well as a comparison of the result of "opening shells" by means of CI or GVB. © 1986.
author Medrano, Jorge A.
Reale, Héctor Fernando
Bochicchio, Roberto Carlos
spellingShingle Medrano, Jorge A.
Reale, Héctor Fernando
Bochicchio, Roberto Carlos
On the theory of valence and bonding: A further generalization
author_facet Medrano, Jorge A.
Reale, Héctor Fernando
Bochicchio, Roberto Carlos
author_sort Medrano, Jorge A.
title On the theory of valence and bonding: A further generalization
title_short On the theory of valence and bonding: A further generalization
title_full On the theory of valence and bonding: A further generalization
title_fullStr On the theory of valence and bonding: A further generalization
title_full_unstemmed On the theory of valence and bonding: A further generalization
title_sort on the theory of valence and bonding: a further generalization
publishDate 1986
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v135_nC_p117_Medrano
http://hdl.handle.net/20.500.12110/paper_01661280_v135_nC_p117_Medrano
work_keys_str_mv AT medranojorgea onthetheoryofvalenceandbondingafurthergeneralization
AT realehectorfernando onthetheoryofvalenceandbondingafurthergeneralization
AT bochicchiorobertocarlos onthetheoryofvalenceandbondingafurthergeneralization
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