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Abstract We performed the first time-dependent wave packet calculations on H + HAu → Au + H2/ H + HAu reaction using the ground potential energy surface (2A') constructed by Zanchet' et al. For studying the mechanism of… Click to show full abstract
Abstract We performed the first time-dependent wave packet calculations on H + HAu → Au + H2/ H + HAu reaction using the ground potential energy surface (2A') constructed by Zanchet' et al. For studying the mechanism of the title reaction, the reaction probabilities, integral and differential cross sections are calculated. The direct mechanism plays an important role in the abstraction reaction, while the indirect mechanism plays an important role in exchange reaction. The energy transfer goes essentially to vibration and rotation of H2 products. However, the translation to vibration energy transfer is not efficient in the exchange reaction.
Journal Title: Chemical Physics Letters
Year Published: 2020
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