ISSN:
1432-2234
Keywords:
MINDO semi-empirical calculation
;
Transition metals
;
Iron
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A semi-empirical molecular orbital method capable of giving useful bond energy and bond geometry information about transition metal compounds is presented. In this method, which for the first time applies a MINDO procedure to transition metals, the one electron part of the off diagonal Fock matrix elements are put proportional to overlap divided by inter-nuclear distance rather than being proportional to overlap as is conventional. Good results are obtained for FeH, FeH4, Fe2, Fe6, Fe(CO)5, FeO, O-Fe-O, and FeO2 (side- and end-bonded).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548696
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