Nonlinear pair population analysis: The study of basis-set dependence

The nonlinear pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple mo...

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Publicado: 1999
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v72_n2_p127_Ponec
http://hdl.handle.net/20.500.12110/paper_00207608_v72_n2_p127_Ponec
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00207608_v72_n2_p127_Ponec
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spelling paper:paper_00207608_v72_n2_p127_Ponec2023-06-08T14:41:42Z Nonlinear pair population analysis: The study of basis-set dependence The nonlinear pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple molecules ranging from systems well represented by the classical Lewis model of localized two-center two-electron (2c-2e) bonds to electron-deficient boranes containing three-center bonding. It has been shown that even if this basis-set sensitivity is slightly greater than for the closely related linear population analysis the dependence is not important enough to question the usefulness of this new approach for the analysis and visualization of bonding molecular systems. © 1999 John Wiley & Sons, Inc. 1999 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v72_n2_p127_Ponec http://hdl.handle.net/20.500.12110/paper_00207608_v72_n2_p127_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 pair population analysis recently introduced as a new means of visualization of bonding in molecules with complex bonding patterns was tested for the assumed sensitivity of calculated populations to the quality of the basis set The testing was performed on a series of several simple molecules ranging from systems well represented by the classical Lewis model of localized two-center two-electron (2c-2e) bonds to electron-deficient boranes containing three-center bonding. It has been shown that even if this basis-set sensitivity is slightly greater than for the closely related linear population analysis the dependence is not important enough to question the usefulness of this new approach for the analysis and visualization of bonding molecular systems. © 1999 John Wiley & Sons, Inc.
title Nonlinear pair population analysis: The study of basis-set dependence
spellingShingle Nonlinear pair population analysis: The study of basis-set dependence
title_short Nonlinear pair population analysis: The study of basis-set dependence
title_full Nonlinear pair population analysis: The study of basis-set dependence
title_fullStr Nonlinear pair population analysis: The study of basis-set dependence
title_full_unstemmed Nonlinear pair population analysis: The study of basis-set dependence
title_sort nonlinear pair population analysis: the study of basis-set dependence
publishDate 1999
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v72_n2_p127_Ponec
http://hdl.handle.net/20.500.12110/paper_00207608_v72_n2_p127_Ponec
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