Ab initio studies of the beryllium aquahydroxocomplexes
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| Title: | Ab initio studies of the beryllium aquahydroxocomplexes |
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| Authors: | Rozmanov, Dmitry A. rozmanov@mail.ru, Sizova, Olga V.1, Burkov, Kim A.1 |
| Source: | Journal of Molecular Structure: THEOCHEM. Dec2004, Vol. 712 Issue 1-3, p123-130. 8p. |
| Subjects: | Vibrational spectra, Linear algebra, Line geometry, Molecular spectroscopy, Spectrum analysis |
| Abstract: | Abstract: The structural parameters of the solvated beryllium aqua and hydroxocomplexes were optimized by RHF, MP2 and DFT/B3LYP methods using DZV basis set augmented with a single set of polarized functions. Vibrational spectra were calculated and discussed in terms of the shift of the total symmetric stretching metal–water vibrational band with increasing degree of hydrolysis. The shift of 118cm-1 has been calculated in agreement with experimental data. Be–O distances, bond orders and charge transfer, in the complexes were discussed. Less demanding RHF method was found to be suitable for calculations of the solvated beryllium cation. [Copyright &y& Elsevier] |
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| Database: | Engineering Source |
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