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Vibrational Frequencies of Transition Metal Complexes

29 As discussed for the two complexes [V(CO)6] and Cr(CO)6 these constant shifts obtained for BP86 are just about the order of magnitude of anharmonic effects present in such compounds see Spears, 1997. [Pg.136]


Berces, A., Ziegler, T. Application of Density Functional Theory to the Calculation of Force Fields and Vibrational Frequencies of Transition Metal Complexes. 182, 41-85 (1996). Bersier, J., see Bersier, P.M. 170, 113-228 (1994). [Pg.175]

Application of Density Functional Theory to the Calculation of Force Fields and Vibrational Frequencies of Transition Metal Complexes... [Pg.198]

The present paper summarises the findings of our studies of force fields and vibrational frequencies of transition metal complexes. We discuss transition-metal-carbonyl complexes and complexes with small aromatic rings as ligands in detail. Benzene has an important role in this investigation as a Ugand, as well as an excellent benchmark test molecule. Accordingly, we also review the findings of our benzene force field in this report. [Pg.43]


See other pages where Vibrational Frequencies of Transition Metal Complexes is mentioned: [Pg.151]    [Pg.135]    [Pg.243]    [Pg.82]   


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