Coriolis Coupling Effects in O+(4S) + H2(X1危g+) 鈫?OH+(X3危鈥?/sup>) + H(2S) Reaction and Its Isoto

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• 作者：Wenwu Xu ; Wenliang Li ; Shuangjiang Lv ; Hongsheng Zhai ; Zhixin Duan ; Peiyu Zhang
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：November 15, 2012
• 年：2012
• 卷：116
• 期：45
• 页码：10882-10888
• 全文大小：426K
• 年卷期：v.116,no.45(November 15, 2012)
• ISSN：1520-5215

文摘

The time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O⁺ + H₂/D₂/HD (v_i = 0, j_i = 0) reactions based on an accurate potential energy surface [Mart铆nez et al. J. Chem. Phys. 2004, 120, 4705]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O⁺ + H₂ system.