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Transition metals compounds: Outstanding challenges for multiconfigurational methods
Author(s) -
Pierloot K.
Publication year - 2011
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.23029
Subject(s) - transition metal , chemistry , molecule , quantum chemistry , computational chemistry , bioinorganic chemistry , spectroscopy , atoms in molecules , crystallography , stereochemistry , physics , supramolecular chemistry , quantum mechanics , organic chemistry , catalysis
Abstract The present contribution provides a “perspective” on the work on transition metal (TM) bonding and spectroscopy by Björn O. Roos, performed by means of the CASPT2 method in the period 1992–2010. After giving a short overview of important nondynamic correlation effects appearing in TM atoms and molecules, ample attention is given to the work on the Cr 2 molecule and to Björn's fascination for multiple bonds in inorganic molecules containing TM. A short description is also given of his contributions to bioinorganic chemistry, with emphasis on the blue copper proteins. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3291–3301, 2011