Quantum dynamics study on the exchange H + OH+ reaction

被引：3

作者：

Xu, Wenwu ^{[1
]}

Li, Wenliang ^{[1
]}

Zhang, Peiyu ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1012卷

关键词：

Quantum; Dynamics; Wavepacket; Potential; Surface; CS; ION-MOLECULE REACTION; POTENTIAL-ENERGY SURFACE; ISOTOPIC VARIANTS D2; WAVE-PACKET; TRAJECTORY CALCULATIONS; STATES;

D O I：

10.1016/j.comptc.2013.02.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 [Martinez 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. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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