Integral cross sections and rate constants for the reaction OH+H2→H2O+H: A semiclassical wave packet approach
Integral cross sections and rate constants for the reaction OH+H2→H2O+H: A semiclassical wave packet approach
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OH+H2→H2O+H 反应的积分截面和速率常数：半经典波包方法
DOI：
10.1063/1.468469
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发表时间：
1994
影响因子：
4.4
通讯作者：
G. D. Billing
中科院分区：
文献类型：
--
作者：
N. Balakrishnan;G. D. Billing
用半经典波包方法研究了AB+CD→ABC+D；ABD+C型硅藻-硅藻交换反应。用含时薛定谔方程的精确解对两种试剂分子的振动进行量子力学处理。这两个分子的转动运动以及相对平移运动被经典地处理。量子自由度和经典自由度之间的耦合在有效的哈密顿方法中被描述。通过计算积分截面和速率常数，说明了放热反应OH+H2、→、H2O+H的计算方法。计算的积分截面与已有的准经典轨道结果符合得很好，但与最近报道的近似量子力学计算有很大的不同。计算得到的试剂基态振动态的速率常数与实验测得的速率常数符合得很好。
A semiclassical wavepacket method has been introduced to study diatom–diatom exchange reactions of the type AB+CD→ABC+D; ABD+C using purely inelastic coordinates. The vibrations of the two reagent molecules are treated quantum mechanically by an exact solution of the time‐dependent Schrodinger equation. The rotational motions as well as the relative translational motion of the two molecules are treated classically. The coupling between the quantal and classical degrees of freedom is described within an effective Hamiltonian approach. The method has been illustrated for the exothermic reaction OH+H2→H2O+H by computing integral cross sections and rate constants. The computed integral cross sections are in reasonable accord with existing quasiclassical trajectory results, but in significant disagreement with recently reported approximate quantum mechanical calculations. The calculated rate constants for the ground vibrational states of the reagents are in good agreement with experimental rate constants in th...