Classical trajectory studies of the reagent initial orientation and rotational energy dependence of the reaction O (3P) + I2β†’OI+I as a function of the collision energy
Classical trajectory studies of the reagent initial orientation and rotational energy dependence of the reaction O (3P) + I2β†’OI+I as a function of the collision energy
(EN)
Kosmas, Agnie M.
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
Kosmas, Agnie M.
(EN)
The effect of the reagent initial orientation and rotational excitation on the dynamics of the reaction O(3P)+I2 as a function of the collision energy has been investigated using classical trajectory methods and an extended LEPS potential energy surface. Starting the trajectories at a distance approaching the beginning of the entrance channel of the reaction it is found that the initial angle of O-atom attack changes drastically from the nearly collinear geometries at a very low collision energy to progressive perpendicular configurations as the collision energy rises. On the other hand the dihedral angle between the plane of collision and the molecular plane follows a sinusoidal type distribution independent of the initial relative kinetic energy. With respect to the I2 rotational excitation dependence the reaction cross section remains approximately constant and then increases as the I2 rotation increases further.
(EN)
