Nonlinear population analysis from geminal expansion of pair densities

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The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still...

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Detalles Bibliográficos
Autores principales: Ponec, R., Bochicchio, R.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v54_n2_p99_Ponec
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00207608_v54_n2_p99_Ponec
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spelling todo:paper_00207608_v54_n2_p99_Ponec2023-10-03T14:19:07Z Nonlinear population analysis from geminal expansion of pair densities Ponec, R. Bochicchio, R.C. The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc. 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_00207608_v54_n2_p99_Ponec
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc.
format JOUR
author Ponec, R.
Bochicchio, R.C.
spellingShingle Ponec, R.
Bochicchio, R.C.
Nonlinear population analysis from geminal expansion of pair densities
author_facet Ponec, R.
Bochicchio, R.C.
author_sort Ponec, R.
title Nonlinear population analysis from geminal expansion of pair densities
title_short Nonlinear population analysis from geminal expansion of pair densities
title_full Nonlinear population analysis from geminal expansion of pair densities
title_fullStr Nonlinear population analysis from geminal expansion of pair densities
title_full_unstemmed Nonlinear population analysis from geminal expansion of pair densities
title_sort nonlinear population analysis from geminal expansion of pair densities
url http://hdl.handle.net/20.500.12110/paper_00207608_v54_n2_p99_Ponec
work_keys_str_mv AT ponecr nonlinearpopulationanalysisfromgeminalexpansionofpairdensities
AT bochicchiorc nonlinearpopulationanalysisfromgeminalexpansionofpairdensities
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