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...
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v72_n2_p127_Ponec |
| Aporte de: |
| id |
todo:paper_00207608_v72_n2_p127_Ponec |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_00207608_v72_n2_p127_Ponec2023-10-03T14:19:25Z Nonlinear pair population analysis: The study of basis-set dependence Ponec, R. Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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. |
| format |
JOUR |
| author |
Ponec, R. Bochicchio, R.C. |
| spellingShingle |
Ponec, R. Bochicchio, R.C. Nonlinear pair population analysis: The study of basis-set dependence |
| author_facet |
Ponec, R. Bochicchio, R.C. |
| author_sort |
Ponec, R. |
| title |
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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v72_n2_p127_Ponec |
| work_keys_str_mv |
AT ponecr nonlinearpairpopulationanalysisthestudyofbasissetdependence AT bochicchiorc nonlinearpairpopulationanalysisthestudyofbasissetdependence |
| _version_ |
1782028178070437888 |