Isotopic reactive systems H+Cl2 and D+Cl2. A quantum mechanical treatment of the collinear arrangement

Abstract

An exact quantum mechanical study is performed of the collinear reactive systems H+Cl₂ and D+Cl₂. The surface applied in this work is a LEPS potential surface originally employed by Polanyi and co‐workers. The main results are (i) a strong population inversion is found, the most populated levels being ν = 4 for the HCl product and ν = 5 for DCl; (ii) the initial vibrational state has very little influence on the rate of the reaction but strongly affects the final vibrational distribution of the product; (iii) the two isotopic systems behave very similarly (as a function of relative energy); (iv) at all points where there is classical trajectory data there is a broad agreement with the quantum results.