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Anales (Asociación Física Argentina)
Print version ISSN 0327-358XOn-line version ISSN 1850-1168
Abstract
GOMEZ, N.D; AZCARATE, M.L; CODNIA, J and COBOS, C.J. Theoretical determination of the rate constant of the CCl2 + CCl2 ® C2Cl4 association reaction. An. AFA [online]. 2016, vol.27, n.1, pp.9-13. ISSN 0327-358X.
In a previous work we used the laser induced fluorescence technique to determine the rate constant of the CCl2 + CCl2 association reaction. In the present work we determined by the statistical adiabatic channel model the temperature dependence of the rate constant in the high pressure regime. The density functional theory was used to characterize the properties of the parent molecules and the activated complex. Within 300 K and 2000 K we obtained the following expression k∞ = (1,5 ± 0,4) x 10-12 x (T / 300K)(0.50±0.07) exp[- (260 ± 10) K/T] cm3 molécula-1 s-1. The value at room temperature is in very good agreement with the experimental value obtained in our laboratory.
Keywords : Statistical adiabatic channel model; Density functional theory; Gaussian 4; Laser induced fluorescence.