Pair population analysis within AIM theory

The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair...

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Detalles Bibliográficos
Autores principales: Bochicchio, R., Ponec, R., Lain, L., Torre, A.
Formato: JOUR
Materias:
Chemical bonds
Mathematical models
Molecules
Numerical methods
Quantum theory
Lewis electron pair model
Pair population analysis
Quantum chemistry
Electronic structure
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v104_n40_p9130_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v104_n40_p9130_Bochicchio
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spelling todo:paper_10895639_v104_n40_p9130_Bochicchio2023-10-03T16:04:26Z Pair population analysis within AIM theory Bochicchio, R. Ponec, R. Lain, L. Torre, A. Chemical bonds Mathematical models Molecules Numerical methods Quantum theory Lewis electron pair model Pair population analysis Quantum chemistry Electronic structure The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported. © 2000 American Chemical Society. Fil:Bochicchio, R. 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_10895639_v104_n40_p9130_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Chemical bonds
Mathematical models
Molecules
Numerical methods
Quantum theory
Lewis electron pair model
Pair population analysis
Quantum chemistry
Electronic structure
spellingShingle Chemical bonds
Mathematical models
Molecules
Numerical methods
Quantum theory
Lewis electron pair model
Pair population analysis
Quantum chemistry
Electronic structure
Bochicchio, R.
Ponec, R.
Lain, L.
Torre, A.
Pair population analysis within AIM theory
topic_facet Chemical bonds
Mathematical models
Molecules
Numerical methods
Quantum theory
Lewis electron pair model
Pair population analysis
Quantum chemistry
Electronic structure
description The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported. © 2000 American Chemical Society.
format JOUR
author Bochicchio, R.
Ponec, R.
Lain, L.
Torre, A.
author_facet Bochicchio, R.
Ponec, R.
Lain, L.
Torre, A.
author_sort Bochicchio, R.
title Pair population analysis within AIM theory
title_short Pair population analysis within AIM theory
title_full Pair population analysis within AIM theory
title_fullStr Pair population analysis within AIM theory
title_full_unstemmed Pair population analysis within AIM theory
title_sort pair population analysis within aim theory
url http://hdl.handle.net/20.500.12110/paper_10895639_v104_n40_p9130_Bochicchio
work_keys_str_mv AT bochicchior pairpopulationanalysiswithinaimtheory
AT ponecr pairpopulationanalysiswithinaimtheory
AT lainl pairpopulationanalysiswithinaimtheory
AT torrea pairpopulationanalysiswithinaimtheory
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