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Semi-empirical calculation method for transition metals (1982)

Blyholder, George ; Head, John ; Ruette, Fernando

Springer

Theoretical chemistry accounts 60 (1982), S. 429-444

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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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