ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The ionization potentials of iron pentacarbonyl (1), ethylene-iron tetracarbonyl (2), cobalt tetracarbonylhydride (3), and nickel tetracarbonyl (4) have been calculated using a Green's function perturbation method based on the INDO approximation. It is shown that the deviations from Koopmans' theorem are largest in the Co complex, while the smallest reorganization energies of strongly localized MOs with predominant metal 3d character are found in the Fe carbonyls 1 and 2. The calculated Koopmans' defects are analyzed by an investigation of the relaxation terms of the self-energy part and are compared with previous INDO results for Cr, Mn, and Fe tricarbonyl derivatives. Additionally, orbital energies, bond indices, and net charges for the ground states of 1-4 are calculated and compared with experimental data.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540030205
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