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旋转非弹性分子碰撞的立体动力学分析模型。

An analytic model of the stereodynamics of rotationally inelastic molecular collisions.

机构信息

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany. mikhail.lemeshko@gmail

出版信息

Phys Chem Chem Phys. 2010 Feb 7;12(5):1038-41. doi: 10.1039/b920899b. Epub 2009 Dec 1.

Abstract

We develop an analytic model of vector correlations in rotationally inelastic atom-diatom collisions and test it against the much examined Ar-NO (X(2)Pi) system. Based on the Fraunhofer scattering of matter waves, the model furnishes complex scattering amplitudes needed to evaluate the polarization moments characterizing the quantum stereodynamics. The analytic polarization moments are found to be in an excellent agreement with experimental results and with close-coupling calculations available at thermal energies. The model reveals that the stereodynamics is governed by diffraction from the repulsive core of the Ar-NO potential, which can be characterized by a single Legendre moment.

摘要

我们开发了一个旋转非弹性原子-双原子碰撞中矢量相关性的分析模型,并将其应用于经过充分研究的 Ar-NO(X(2)Pi)体系进行了测试。基于物质波的夫琅禾费散射,该模型提供了评估描述量子立体动力学特征的极化矩所需的复杂散射振幅。分析得到的极化矩与实验结果以及在热能下可用的紧密耦合计算非常吻合。该模型表明,立体动力学受 Ar-NO 势能的排斥核的衍射控制,该核可以用单个勒让德矩来描述。

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