Can I read Ab Initio Studies of the Beryllium Aquahydroxocomplexes on EtoBox?

Ab Initio Studies of the Beryllium Aquahydroxocomplexes by Dmitry A. Rozmanov; Olga V. Sizova; Kim A. Burkov is a Chemistry article available to read on EtoBox.

What is Ab Initio Studies of the Beryllium Aquahydroxocomplexes about?

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 118 cm K1 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.

Who reads Ab Initio Studies of the Beryllium Aquahydroxocomplexes?

Author

Dmitry A. Rozmanov; Olga V. Sizova; Kim A. Burkov

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2004

Language

EN

Field

Chemistry (Physical Sciences)