Quasiclassical trajectory calculations of the diatom-diatom reaction OH+Cl2->HOCl+Cl using two model potential energy surfaces
(EN)
Kosmas, A.M.;
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
Kosmas, A.M.;
(EN)
Quasiclassical dynamical calculations for the four-atom reaction HO+Cl2->HOCl+Cl were carried out on two different potential energy surfaces. Reactive cross-sections and rate coefficients were calculated for a series of initial relative kinetic energies ranging from 8 to 40 kJ mol-1. The validity of the frozen bond approximation for the non-reactive OH bond is investigated by repeating the calculations with the OH bond distance held fixed at the equilibrium value. Also the effect of initial vibrational energy of both reactants on the dynamics of the reaction is examined.
(EN)
