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An extension of the CNDO/2 formalism for the study of transition metal complexes

✍ Scribed by Jean -Michel Savariault; Alain Serafini; Michel Pelissier; Patrick Cassoux

Publisher
Springer
Year
1976
Tongue
English
Weight
415 KB
Volume
42
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Electronic structure of transition-metal
Electronic structure of transition-metal complexes. I. Parametrization for CNDO/2 method
✍ Eiko Kai; Kichisuke Nishimoto πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 262 KB

## Abstract A new parameterization for the first transition metal has been proposed in the framework of CNDO/2 method. We carried out CNDO/2 calculation of hexamine complexes [__M__(NH~3~)~6~]^2+^ and hexa‐aquo complexes [__M__(OH~2~)~6~]^2+^ in the high spin state where __M__ = Mn, Fe, Co, Ni, and