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Determination of atomic valence indices from population analyses at correlated level
Author(s) -
Bochicchio R.,
Lain L.,
Torre A.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10368
Subject(s) - valence (chemistry) , uncorrelated , mulliken population analysis , population , unpaired electron , computational chemistry , chemistry , statistical physics , physics , molecule , mathematics , statistics , quantum mechanics , density functional theory , demography , sociology
This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to be quite useful for computational purposes. The results arising from both methods at correlated and uncorrelated levels are compared in a large series of chemical compounds. Several interesting conclusions are drawn out and analyzed in detail. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1902–1909, 2003