Abstract
Based on the ground potential energy surface (PES) (2A') constructed by Yuan and coworkers, the D + DAu reactive scattering was investigated using the time-dependent wave packet method. It was found that the total reaction probabilities and integral cross section of the D + DAu reaction are smaller than those of the H + HAu reaction, due to smaller zero point energy and weaker tunneling effect. The abstract and exchange reaction channel exhibit different reaction mechanisms, a direct reaction mechanism in the abstract channel and long lifetime indirect mechanism in the exchange channel, respectively. During the reaction, the collision energy could be efficiently transferred to vibration of the D2 product in the abstract reaction channel and rotation of the DAu product in the exchange channel.
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