Nonadiabatic effects in D + + H 2 and H + + D 2

Abstract

Using time-dependent nonadiabatic and adiabatic wave packet methods, we investigate nonadiabatic effects in collisions of D +(H +) with H 2(D 2) for collision energies from 1.7 to 2.5 eV. A new accurate diabatic potential energy surface [L.P. Viegas, A. Alijah, A.J.C. Varandas, J. Chem. Phys. 126 (2007) 74309] of the H 3 + system fitted from full multireference configuration interaction calculations with a cc-pV5Z basis set is incorporated into the quantum calculations of initial state resolved integral cross sections. Comparison with previous calculations and experimental measurements are used to give insight on the nonadiabatic charge transfer process and isotope effect.