Estimation of reliability of quantum-chemical calculations of electronic transitions in aqua complexes of transition metals |
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| Authors: | V. A. Seredyuk V. F. Vargalyuk |
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| Affiliation: | (1) Chemical Department, Dniepropetrovsk State University, Dniepropetrovsk, Ukraine |
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| Abstract: | The correlation comparison of energy levels of aqua complexes of row IV transition metals was calculated using different methods on the basis of the WinGAMESS program with standard potentials of these systems and experimental values of the rate constants. The calculation showed that the use of DFT (density functional theory) considerably increases the reliability of calculations. |
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| Keywords: | quantum-chemical calculations DFT aqua complexes transition metals electronic transitions |
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