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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Autores principales: Medrano, J.A., Reale, H.F., Bochicchio, R.C.
Formato: JOUR
Acceso en línea: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
id todo:paper_01661280_v135_nC_p117_Medrano
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spelling todo:paper_01661280_v135_nC_p117_Medrano2023-10-03T15:03:11Z On the theory of valence and bonding: A further generalization Medrano, J.A. Reale, H.F. Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Medrano, J.A.
Reale, H.F.
Bochicchio, R.C.
spellingShingle Medrano, J.A.
Reale, H.F.
Bochicchio, R.C.
On the theory of valence and bonding: A further generalization
author_facet Medrano, J.A.
Reale, H.F.
Bochicchio, R.C.
author_sort Medrano, J.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
url http://hdl.handle.net/20.500.12110/paper_01661280_v135_nC_p117_Medrano
work_keys_str_mv AT medranoja onthetheoryofvalenceandbondingafurthergeneralization
AT realehf onthetheoryofvalenceandbondingafurthergeneralization
AT bochicchiorc onthetheoryofvalenceandbondingafurthergeneralization
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