Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies
Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies
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H2O HD 反应中 H 原子和 D 原子转移通道之间的竞争：降维量子和准经典研究
DOI：
10.1039/c7cp02889j
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发表时间：
2017
影响因子：
3.3
通讯作者：
Hua Guo
中科院分区：
文献类型：
--
作者：
Hongwei Song;Anyang Li;Minghui Yang;Hua Guo
由于其在天体化学中的重要性，水阳离子与氢分子之间的离子-分子反应最近引起了人们的极大兴趣。本文在全维从头算全局势能面上，用七维初态选择含时波包方法和全维准经典轨道方法研究了H2O++HD反应的分子内同位素效应。H-和D-转移生成H_3O~+和H_2DO~+的支化比计算值与实验值吻合较好。用实验观察到的低碰撞能下H3O+生成的偏好性被理论计算再现，并用一维等效势模型解释。
The ion–molecule reaction between a water cation and a hydrogen molecule has recently attracted considerable interest due to its importance in astrochemistry. In this work, the intramolecular isotope effect of the H2O+ + HD reaction is investigated using a seven-dimensional initial state-selected time-dependent wave packet approach as well as a full-dimensional quasi-classical trajectory method on a full-dimensional ab initio global potential energy surface. The calculated branching ratios for the formation of H3O+ and H2DO+via H- and D-transfer agree reasonably well with the experimental values. The preference to the formation of the H3O+ product observed using the experiment at low collision energies is reproduced by theoretical calculations and explained by a one-dimensional effective potential model.