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Bond polarization in the FeCO system: Semiempirical MO-SCF (BMV) calculations (1981)

Barbier, C. ; Vincent, C. ; Del Re, G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 19 (1981), S. 1057-1063

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Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Charge distributions in FeCO for different Fe-C distances and the Fe-C-O angle equal to 180° and 90° have been computed by the BMV method, a semiempirical SCF scheme including overlap and especially suited for transition-metal atoms. A comparison with available EHT and ab initio calculations suggests that the BMV method is a useful complement to ab initio calculations. The information obtained on the dependence of the binding in FeCO on the Fe-C distance is also briefly discussed in connection with the views of experimentalists of the state of CO absorbed on iron.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560190615

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