Quantum dynamics study on the exchange H + OH⁺ reaction

详细信息    查看全文

• 作者：Wenwu Xu ; Wenliang Li ; Peiyu Zhang ; ^{peiyuzhang01@163.com}
• 关键词：Quantum ; Dynamics ; Wavepacket ; Potential ; Surface ; CS
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：15 May, 2013
• 年：2013
• 卷：1012
• 期：Complete
• 页码：1-7
• 全文大小：1478 K

文摘

The time-dependent wave packet quantum method under centrifugal sudden (CS) approximation has been employed to investigate the dynamics of the exchange reaction H + OH⁺ based on an accurate potential energy surface [Mart¨ªnez et al., J. Chem. Phys. 120 (2004) 4705]. The reaction probability dependence with collision energy, the weighed partial wave contributions to the integral cross sections, and the integral cross sections of the exchange reaction H + OH⁺ in the collision energy range of 0.0-1.0 eV with reactant OH⁺ in the rotational state j_i = 0 and vibrational states v_i = 0-4 are calculated. The calculated time evolution of CS probability density distribution in logarithmic scales at total angular momentum J = 0 clearly indicates that the convex structure in the reaction path of the exchange H + OH⁺ reaction has significant influence on the dynamics of title reaction.