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Population analysis of pair densities: A new way of visualization of molecular structure
Author(s) -
Ponec Robert,
Jug Karl
Publication year - 1996
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(1996)60:1<75::aid-qua8>3.0.co;2-2
Subject(s) - visualization , molecule , field (mathematics) , ab initio , computational chemistry , wave function , center (category theory) , simple (philosophy) , chemistry , population , nonlinear system , statistical physics , molecular physics , physics , quantum mechanics , computer science , crystallography , mathematics , data mining , pure mathematics , philosophy , demography , epistemology , sociology
Linear and nonlinear pair population analysis is presented as a new means of the visualization of the bonding in molecules with complicated bonding patterns. The theory was applied to selected molecules which cannot be described by the simple model of two‐center two‐electron (2c‐2e) bonds and special emphasis was put on the detection of multicenter bonding. The wave functions were generated by the semiempirical SINDO1 method. The results give new insight into the role of three‐ and four‐center contributions to bonding. The approach is suitable for semiempirical and ab initio wave functions at the self‐consistent field (SCF) level. © 1996 John Wiley & Sons, Inc.