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Nonlinear pair population analysis: The study of basis‐set dependence
Author(s) -
Ponec Robert,
Bochicchio Roberto C.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:2<127::aid-qua5>3.0.co;2-2
Subject(s) - basis (linear algebra) , nonlinear system , set (abstract data type) , population , molecule , basis set , chemistry , series (stratigraphy) , sensitivity (control systems) , visualization , statistical physics , computational chemistry , electron pair , electron , physics , mathematics , computer science , quantum mechanics , data mining , geometry , engineering , organic chemistry , electronic engineering , paleontology , demography , sociology , biology , programming language
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 (2 c –2 e ) 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. Int J Quant Chem 72: 127–137, 1999