ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure and properties of the carbonyls TiCO, FeCO, and NiCO in the quintuplet, triplet, and singlet ground states and triplet, quintuplet, and triplet first electronic excited states, respectively, were studied using density functional theory (DFT) methods. The ADF program (version 2.1) with the parameterizations BP86, BPW91, and BLYP (for the GGA corrections) and the Slater-type orbital (STO) basis sets IV as well as the GAUSSIAN 94 program with the parameterizations BP86, PW91, BLYP, B3PW91, and B3LYP and the Gaussian basis sets 6-311G(d,p) were used. Similar calculations were done on the carbenes TiCH2, FeCH2, and NiCH2 in the triplet, triplet, and singlet ground electronic states and the quintuplet, quintuplet, and triplet first electronic excited states. Geometry optimization and the calculation of dissociation energies for the M(SINGLE BOND)C bond, vibrational frequencies, electric atomic charges, and dipole moments were performed for these compounds in the above-mentioned states, and comparisons between the results obtained as well as with those reported in the literature were made. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 371-386, 1998
Additional Material:
12 Tab.
Type of Medium:
Electronic Resource
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