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Generalized population analysis of three‐center two‐electron bonding
Author(s) -
Ponec Robert,
Cooper David L.
Publication year - 2004
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/qua.20007
Subject(s) - center (category theory) , valence electron , electronic correlation , electron , valence (chemistry) , electron density , chemistry , population , atomic physics , computational chemistry , molecular physics , physics , quantum mechanics , crystallography , demography , sociology
Modern valence bond theory, in its spin‐coupled (SC) form, is used to assess the utility of generalized population analysis, using correlated density matrices, for identifying patterns of three‐center two‐electron bonding in B 2 H 6 , B 3 H − 8 , and CH 2 Li 2 . The effect on the relevant three‐center indices of including electron correlation, via the SC method, is assessed by means of comparison with analogous Hartree–Fock values. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004