Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction
Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction
复制标题
多通道 H H2S 反应的量子和准经典动力学
DOI：
10.1063/1.4978685
复制
发表时间：
2017-03-28
影响因子：
4.4
通讯作者：
Yang, Minghui
中科院分区：
文献类型：
--
作者：
Qi, Ji;Lu, Dandan;Yang, Minghui
The prototypical multi-channel reaction H + H2S -> H-2 + SH/ H + H2S has been investigated using the full-dimensional quantum scattering and quasi-classical trajectory methods to unveil the underlying competition mechanism between different product channels and the mode specificity. This reaction favors the abstraction channel over the exchange channel. For both channels, excitations in the two stretching modes promote the reaction with nearly equal efficiency and are more efficient than the bending mode excitation. However, they are all less efficient than the translational energy. In addition, the experimentally observed non-Arrhenius temperature dependence of the thermal rate constants is reasonably reproduced by the quantum dynamics calculations, confirming that the nonArrhenius behavior is caused by the pronounced quantum tunneling. Published by AIP Publishing.
