Abstract
Wave functions and enthalpies of formation of the ground states of chloromethanes CH4 - x Cl x and chloromethyl radicals CH3 - x Cl x (x = 1, 2, and 3) were calculated ab initio with inclusion of electron correlations. The geometry of these molecules, frequencies of normal modes, and other parameters were found and used for calculation of thermodynamic functions in the range 0-1500 K. The CH4 - x Cl x ⇄ CH4 - x Cl> - 1 x + Cl and CH4 - x Cl x ⇄ CH3 - x Cl x + H equilibrium constants were calculated from the thermodynamic functions and then used to obtain the corresponding dissociation rate constants within the limits of high concentrations.
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