Na(3s)+H_2→NaH (X¹Σ^+)+H反应的非绝热立体动力学研究

Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI:10.4208/JAMS.021316.042016A

Dahai Cheng, Jiuchuang Yuan, Maodu Chen

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引用次数: 0

摘要

用相干切换混合衰减(CSDM)方法对Na(3s) + H2→NaH (X 1Σ+) + H反应的非绝热动力学过程进行了理论研究。将CSDM方法计算的积分截面与绝热准经典轨迹(QCT)计算的结果进行了比较，两者在绝热表示中使用相同的势能。利用旋转角动量矢量在散射坐标上的联合分布，给出了非绝热动力学中的乘积旋转极化，并与绝热动力学结果进行了比较。结果表明，圆锥相交对反应的积分截面有显著的影响。绝热效应也降低了产物的旋转极化。pac: 34.35。+一个,34.50。- s, 31.50.Gh

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The Non-adiabatic stereodynamics study for the reaction of Na(3s)+H_2 → NaH (X¹Σ^+)+H

A theoretical investigation of the non-adiabatic dynamics processes for the reaction Na(3s) + H2 → NaH (X 1Σ+) + H has been performed using the method of coherence switching with decay of mixing (CSDM). The integral cross sections calculated by the CSDM method are compared with the results from an adiabatic quasiclassical trajectory (QCT) calculation, which uses the same potential energy in the adiabatic representation. The product rotational polarization in non-adiabatic dynamics is presented and compared with the adiabatic results by means of the joint distributions of rotational angular momentum vectors in the scattering coordinate. It is found that the conical intersection shows significant influence on the integral cross sections of the reaction. The adiabatic effect also reduces the rotational polarization of the product NaH. PACS: 34.35.+a, 34.50.-s, 31.50.Gh

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Journal of Atomic and Molecular Sciences PHYSICS, ATOMIC, MOLECULAR & CHEMICAL-

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