ISSN:
1432-2234
Keywords:
Transition metals
;
Ni(CO)4
;
Ni(PF3)4
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An extension of the CNDO/2 formalism, similar to the method of Clack, Hush and Yandle but with a different parametrisation, is proposed for investigating the electronic structure of transition metal complexes. The results for Ni(CO)4 and Ni(PF3)4 agree well with those ofab initio calculations and with some experimental data. Such a semi-empirical approach may be performed, usingab initio results as reference data, in order to interpret the physical and chemical behaviour of largeseries of complexes in their ground state.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00572566
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