Resumo

GOMEZ, N.D; AZCARATE, M.L; CODNIA, J  e  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.

Palavras-chave : Statistical adiabatic channel model; Density functional theory; Gaussian 4; Laser induced fluorescence.

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