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Valence and valence–core interactions in transition‐metal diatomic molecules
Author(s) -
Boudreaux Edward A.,
Baxter Eric
Publication year - 2005
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.20525
Subject(s) - valence (chemistry) , diatomic molecule , core electron , valence electron , chemistry , open shell , atomic physics , molecule , generalized valence bond , valence bond theory , electron , molecular physics , transition metal , chemical physics , molecular orbital , physics , quantum mechanics , catalysis , biochemistry , organic chemistry
In this study, the correlation between open‐shell valence and closed‐shell valence‐core electrons is shown to be significant, with regard to an adequate description of the bonding in transition metal diatomic molecules. The SCMEH‐MO (self‐consistent modified extended Huckel molecular orbital) method is well suited for partitioning these two influences, in terms of their independent and collective effects on the electrons within the occupied mo‐s. Two test cases, Cr 2 and Mo 2 are presented to demonstrate the nature and magnitude of these valence/valence‐core interactions. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005