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

✍ Scribed by Jean-Michel Savariault; Jean-François Labarre

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

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📜 SIMILAR VOLUMES

Electronic structure of transition-metal
Electronic structure of transition-metal complexes. I. Parametrization for CNDO/2 method
✍ Eiko Kai; Kichisuke Nishimoto 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 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