Molecular,thermodynamic, and kinetic parameters of iodomethanes and iodomethyl radicals: <Emphasis Type="Italic">ab initio</Emphasis> calculations |
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Authors: | B P Dymov G A Skorobogatov E P Tschuikow-Roux |
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Institution: | (1) St. Petersburg State University, St. Petersburg, Russia;(2) University of Calgary, Calgary, Canada |
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Abstract: | The wave functions and enthalpies of formation of the ground states of iodomethanes CH4– x
Ix and iodomethyl radicals CH3–x
Ix. (x = 1–3) were calculated ab initio with 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–x
Ix CH4–x
I
x–1 + I and CH4–x
Ix + I CH4– x
I
x–1 + I2 equilibria, which, in turn, were used for calculating the corresponding rate constants in the high concentration limit.Translated from Zhurnal Obshchei Khimii, Vol. 74, No. 11, 2004, pp. 1812–1822.Original Russian Text Copyright © 2004 by Dymov, Skorobogatov, Tschuikow-Roux.This revised version was published online in April 2005 with a corrected cover date. |
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