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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