Author/Authors :
Chu، نويسنده , , Tian Shu and Duan، نويسنده , , Yun Bo and Yuan، نويسنده , , Shu Ping and Varandas، نويسنده , , Antَnio J.C. and Chu، نويسنده ,
Abstract :
Accurate time-dependent wave packet calculations have been performed for the isotopic N(2D) + D2 reaction on the recent reported 12A″ DMBE (double many body expansion) potential energy surface of the NH2 system. The total reaction probabilities for total angular momentum J up to 75 have been calculated to get the converged integral cross-section over a collision energy range of 0.0–1.0 eV. Then, the ground-state thermal rate constant has been derived from the integral cross-section and the intermolecular isotope effect is further discussed.
