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Dan Li, Yuliang Wang, Jun Wang and Yingtao Zhao Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH International Journal of Quantum Chemistry 113

Version of Record online: 22 MAY 2013 | DOI: 10.1002/qua.24468

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The lithium hydrogen (LiH) depletion reaction is significant in chemical studies of the early universe. This work carries out a detailed quasiclassical trajectory study of the barrierless reaction dynamics on a new potential energy surface of the electronic ground state. The results show that LiH vibrational excitation remarkably inhibits the depletion reaction, promotes the H-exchange reaction, and predicts a strong forward scattering of the hydrogen molecule.

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