Wave Packet Calculation of Excitation Function and Rate Constants for The H+ +D2

The dynamics and kinetics of the title reaction have been studied by a quantum mechanical real wave packet (RWP) method on the two different ab initio potential energy surfaces. Wave packet reaction probabilities at selected values of the total angular momentum, J, are calculated as a function of collision energy by using Centrifugal Sudden Approximation. Excitation function and thermal rate constants have been calculated from the wave packet reaction probabilities by means of Capture model and uniform J-shifting method in combination with Centrifugal Sudden Approximation for J>0. The calculated rate constants are found to be nearly independent of temperature in the 200-1000 K interval with a value of 10-9 cm3 s-1 which is in good agreement with the calculated one by quasiclassical trajectory method