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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum dynamics of Br plus HD reaction
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Quantum dynamics of Br plus HD reaction

机译：Br加HD反应的量子动力学

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摘要

In this article we report the results of three-dimensional time-dependent quantum wavepacket calculations carried out for the Br + HD(v = 0, j = 0) reaction in the collision energy range 0.0-1.2 eV. An accurate potential energy surface computed by Kurosaki was used for the dynamical calculations. Both reactive channels, BrH + D and BrD + H, show vibrational enhancement of the reaction cross sections. For the three initial vibrational states considered, the production of BrD channel dominates over that of BrH for the considered collision energy range. The two arrangement channels exhibit different initial rotational state dependence. The cross section for the formation of BrD is almost independent of j whereas the same for the formation of BrH increases with increase in j. A comparison with the results on an e-LEPS surface shows that the two surfaces behave very differently with respect to the cross section for the initial rotational states.
机译：在本文中，我们报告了在碰撞能量范围为0.0-1.2 eV的情况下针对Br + HD（v = 0，j = 0）反应进行的三维时变量子波包计算结果。由黑崎（Kurosaki）计算的精确势能面用于动力学计算。两个反应通道BrH + D和BrD + H都显示出反应截面的振动增强。对于所考虑的三个初始振动状态，在所考虑的碰撞能量范围内，BrD通道的产生比BrH的产生要重要。两个布置通道表现出不同的初始旋转状态依赖性。 BrD形成的横截面几乎与j无关，而BrH形成的横截面随j的增加而增加。与e-LEPS表面上的结果进行的比较表明，对于初始旋转状态，这两个表面的横截面行为截然不同。

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