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Your search keyword '"Ukraintsev, V. B."' showing total 18 results
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18 results on '"Ukraintsev, V. B."'

11. A Quantum-Chemical Study of Dissociation of H2 Molecule on Palladium Clusters.

Author

Matsura, V. A., Panina, N. S., Potekhin, V. V., Ukraintsev, V. B., Khokhryakov, K. A., Platonov, V. V., Tatsenko, O. M., and Panin, A. I.

Subjects
HYDROGEN, NONMETALS, ATOMIC hydrogen, PHYSICAL & theoretical chemistry, CHEMISTRY, ABSORPTION
Abstract

The mechanism of the reaction of Pdn clusters with an H2 molecule was suggested on the basis of DFT B3LYP/HW calculations. The catalytic center in an elementary event of the process is one of the vertices of the Pdn cluster; spillover of hydrogen atoms along the cluster edges results in the formation of a stable PdnH2 complex with a significant energy gain in the case of the singlet reaction channel. In such a mechanism, the cluster size should not significantly affect the reaction up to a certain moment; therefore, when simulating processes involving large clusters, we can restrict ourselves to relatively small sites of their surface. [ABSTRACT FROM AUTHOR]

Published
2004
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12. Correlation of the Stretching Vibration Frequencies of EXn Diatomic Compounds with Each Other and with Structural and Thermodynamic Characteristics.

Author

Ukraintsev, V. B.

Subjects
DIATOMS, THERMODYNAMICS, BIOACTIVE compounds, INORGANIC compounds, DYNAMICS, QUANTUM theory
Abstract

A correlation was revealed between stretching vibration frequncies, internuclear distances, bondangles, thermodynamic parameters for EXn compounds in which elements E belong to the same group ofthe periodic table. [ABSTRACT FROM AUTHOR]

Published
2003
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