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Bond polarization in the FeCO system: Semiempirical MO – SCF ( BMV ) calculations
Author(s) -
Barbier C.,
Vincent C.,
Del Re G.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190615
Subject(s) - ab initio , chemistry , ab initio quantum chemistry methods , polarization (electrochemistry) , bond length , atomic physics , molecular physics , computational chemistry , materials science , physics , crystallography , molecule , crystal structure , organic chemistry
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.