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Variant of the “Spectroscopic” parametrization of the CNDO method including transition metals

✍ Scribed by V. N. Yakovlev; V. E. L'vovskii; N. S. Panina

Book ID
104927837
Publisher
SP MAIK Nauka/Interperiodica
Year
1987
Tongue
English
Weight
157 KB
Volume
27
Category
Article
ISSN
0022-4766

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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