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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Coriolis-Coupled Quantum Dynamics for O(~1D) + H_2 → OH + H
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Coriolis-Coupled Quantum Dynamics for O(~1D) + H_2 → OH + H

机译：O（〜1D）+ H_2→OH + H的科里奥利耦合量子动力学

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摘要

The O(~1D) + H_2 → OH + H reaction has been studied with a time-dependent wave packet method for total angular momenta J = 1, 2, 5, 10, 15, 20, and 30. Total reaction probabilities from calculations in which the Coriolis coupling terms (CC) in the Hamiltonian are included are compared with those from calculations in which the Helicity-Conserving (HC) approximation is employed. The calculations were performed combining a real wave packet method with the Coriolis-coupled method on parallel computers. At low values of J, the CC reaction probabilities are somewhat smaller than the HC results; the agreement between the two methods improves, however, as J increases. For this reaction, the HC approximation should yield accurate estimates of the reaction cross section and rate constants. However, because reactive collisions involve a high degree of Coriolis mixing, it is very likely that inclusion of these terms will affect calculation of less averaged quantities such as the differential cross section or OH internal energy distributions.
机译：已使用时间相关的波包方法研究了总角矩J = 1、2、5、10、15、20和30的O（〜1D）+ H_2→OH + H反应。计算得出的总反应概率将其中包括哈密顿量的科里奥利耦合项（CC）与采用保持螺旋性（HC）近似的计算结果进行比较。在并行计算机上，结合了实际波包方法和科里奥利耦合方法来进行计算。在较低的J值下，CC反应概率比HC结果要小一些。但是，随着J的增加，两种方法之间的一致性提高了。对于该反应，HC近似值应能准确估算出反应截面和速率常数。但是，由于反应性碰撞涉及高度的科里奥利混合，因此包含这些术语很可能会影响较小平均值的计算，例如微分横截面或OH内部能量分布。

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