Semiempirical quantum-chemical structure and electronic-spectrum calculations for transition-metal complexes
β Scribed by K. A. Kon'kov; G. M. Zhidomirov; Yu. V. Ivanov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1988
- Tongue
- English
- Weight
- 143 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0022-4766
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Calculations of binding energies and optimum geometries of compounds of the series M(H,O) + with M = Sc to Zn have been carried out and compared with gas-phase experimental data and with the Rosi and Bauschlicher MCPF calculations. Hartree-Fock calculations and correlated calculations at MP2, MP4, a
## 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 hexaβaquo complexes [__M__(OH~2~)~6~]^2+^ in the high spin state where __M__ = Mn, Fe, Co, Ni, and