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Estimation of reliability of quantum-chemical calculations of electronic transitions in aqua complexes of transition metals

✍ Scribed by V. A. Seredyuk; V. F. Vargalyuk

Book ID
110201838
Publisher
SP MAIK Nauka/Interperiodica
Year
2008
Tongue
English
Weight
176 KB
Volume
44
Category
Article
ISSN
1023-1935

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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