Rotational alignment effects in NO(X) + Ar inelastic collisions: a theoretical study.
Rotational alignment effects in NO(X) + Ar inelastic collisions: a theoretical study.
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NO(X) Ar 非弹性碰撞中的旋转排列效应：理论研究。
DOI：
10.1063/1.4792158
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
M. P. D. Miranda
中科院分区：
文献类型：
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作者：
M. Brouard;H. Chadwick;C. Eyles;B. Hornung;B. Nichols;F. Aoiz;P. G. Jambrina;S. Stolte;M. P. D. Miranda
用紧耦合量子力学、准经典轨道和蒙特卡罗硬壳散射计算方法研究了NO(X)与Ar转动非弹性散射中的转动角动量排列效应。结果表明，碰撞能Ecoll=66 meV时相互作用势的硬壳层性质是碰撞后NO(X)分子旋转排列的主要原因。相反，量子力学宇称分辨排列参数随旋转态Δj的变化趋势反映了NO(X)宇称守恒和改变碰撞的微分截面的差异，而不是碰撞诱导的旋转排列的潜在差异。这表明旋转排列和微分截面对散射动力学的不同方面很敏感。运动学APSE模型的适用性也得到了检验，发现只要碰撞能合理地超过NO(X)-Ar势能面的势垒深度，该模型与精确的量子力学散射理论符合得很好。
Rotational angular momentum alignment effects in the rotational inelastic scattering of NO(X) with Ar have been investigated by means of close-coupled quantum mechanical, quasi-classical trajectory, and Monte Carlo hard shell scattering calculations. It has been shown that the hard shell nature of the interaction potential at a collision energy of Ecoll = 66 meV is primarily responsible for the rotational alignment of the NO(X) molecule after collision. By contrast, the alternating trend in the quantum mechanical parity resolved alignment parameters with change in rotational state Δj reflects differences in the differential cross sections for NO(X) parity conserving and changing collisions, rather than an underlying difference in the collision induced rotational alignment. This suggests that the rotational alignment and the differential cross sections are sensitive to rather different aspects of the scattering dynamics. The applicability of the kinematic apse model has also been tested and found to be in excellent agreement with exact quantum mechanical scattering theory provided the collision energy is in reasonable excess of the well depth of the NO(X)-Ar potential energy surface.