Application of indo method to calculation of electronic structure and electronic spectra of transition-metal complexes
β Scribed by N. V. Ivanova; O. V. Sizova; V. I. Baranovskii
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1983
- Tongue
- English
- Weight
- 597 KB
- Volume
- 23
- 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