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Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes1,2

โœ Scribed by Jacobsen, Heiko


Book ID
111861813
Publisher
NRC Research Press
Year
2009
Tongue
French
Weight
155 KB
Volume
87
Category
Article
ISSN
0008-4042

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โœ Stefan Dapprich; Gernot Frenking ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ German โš– 189 KB ๐Ÿ‘ 2 views

Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level of theory have been used to investigate the geometries and bond energies of the complexes M(CO) 6ยฑx (H 2 ) x (M = Cr, Mo, W; x = 1, 2, 3). The theoretically predicted M(CO) 5 ยฑ(H 2 ) bond dissociation energies are in excellent ag