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- Title
Molecular, thermodynamic, and kinetic parameters of iodomethanes and iodomethyl radicals:ab initiocalculations.
- Authors
Dymov, B. P.; Skorobogatov, G. A.; Tschuikow-Roux, E. P.
- Abstract
The wave functions and enthalpies of formation of the ground states of iodomethanes CH4-xIx and iodomethyl radicals CH3-xIx. (x= 1-3) were calculatedab initiowith regard to electron correlation. The geometries of the molecules of these compounds were determined, as well as the normal mode frequencies and other parameters, which were used for calculating the thermodynamic functions in the 0-1500 K range. These functions were used for calculating the constants of the CH4-xIx ? CH4-xIx-1 + I and CH4-xIx + I ? CH4-xIx-1 + I2 equilibria, which, in turn, were used for calculating the corresponding rate constants in the high concentration limit.
- Subjects
THERMODYNAMICS; ELECTRON configuration; PARTICLES (Nuclear physics); ENTHALPY; EQUILIBRIUM; MOLECULES
- Publication
Russian Journal of General Chemistry, 2004, Vol 74, Issue 11, p1686
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1007/s11176-005-0084-6