CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule,The Journal of Physical Chemistry Letters

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CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2015-10-12 00:00:00 , DOI: 10.1021/acs.jpclett.5b01869
Robert Wodraszka ₁ , Uwe Manthe ₁

Affiliation

Protonated methane, CH₅⁺, is the prototypical example of a fluxional molecular system. The almost unconstrained angular motion of its five hydrogen atoms results in dynamical phenomena not found in rigid or semirigid molecules. Here it is shown that standard concepts to describe rotational quantum states of molecules can not be applied to CH₅⁺ or any other fluxional system of the type AB_n or B_n with n > 4 due to fundamental symmetry reasons. Instead, the ro-vibrational states of CH₅⁺ display a unique level scheme, which results from a complex entanglement of rotational and tunneling motions. A detailed analysis of the ro-vibrational quantum states of CH₅⁺ based on full-dimensional quantum dynamics simulations is presented, and the effects of the Pauli principle are considered. The consequences for the interpretation of recent experimental results are highlighted.

中文翻译：

CH ₅⁺：分子的对称性和旋动振动量子态。

质子化甲烷CH ₅⁺是流动分子系统的典型示例。它的五个氢原子几乎不受约束的角运动会导致在刚性或半刚性分子中找不到的动力学现象。这里，示出了标准概念来描述分子的旋转量子态不能被应用到CH ₅⁺或AB型的任何其他fluxional系统_ñ或B _ñ与Ñ > 4由于基本对称的原因。相反，CH ₅⁺的旋转振动状态显示独特的水平方案，这是旋转运动和隧穿运动的复杂纠缠造成的。提出了基于全尺寸量子动力学模拟的CH ₅⁺旋转振动量子态的详细分析，并考虑了保利原理的影响。强调了解释最新实验结果的后果。

更新日期：2015-10-12

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