Collective Molecular Superrotation: A Model for Extremely Flexible Molecules Applied to Protonated Methane.
Collective Molecular Superrotation: A Model for Extremely Flexible Molecules Applied to Protonated Methane.
复制标题
集体分子超旋转：应用于质子化甲烷的极其灵活的分子模型
DOI：
10.1103/physrevlett.117.223002
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发表时间：
2016
影响因子：
8.6
通讯作者：
S. Schlemmer
中科院分区：
文献类型：
--
作者：
H. Schmiedt;P. Jensen;S. Schlemmer
分子结构的概念在传统上被认为是基本的。然而，它会分解成非常灵活的分子，其动力学由大幅度运动控制。对于具有自由内旋转的分子动力学，我们提出了一个五维刚性转子模型，其状态由两个广义角动量量子数和一个旋转常数表征。量子数表征了一个5D角动量矢量，super-，它描述了涉及内部和整体旋转的集体旋转。这个模型预测了原型的最低能量状态，非常灵活的分子。能量和对称性与最近的实验结果相比非常有利。对新量子数的相应分配表明了我们在极其灵活的分子中集体旋转概念的有效性。
The concept of molecular structure is traditionally considered to be virtually fundamental. However, it breaks down in extremely flexible molecules, whose dynamics are governed by large-amplitude motions. For the dynamics of molecules with free internal rotations, we therefore propose a five-dimensional rigid rotor model, with states characterized by two generalized angular momentum quantum numbers and a rotational constant. The quantum numbers characterize a 5D angular-momentum vector, super-, which describes collective rotations that involve both the internal and the overall rotation. This model predicts the lowest energy states of the prototypical, extremely flexible molecule,. Both energies and symmetries compare very favorably to recent experimental results. The respective assignment to the new quantum numbers indicates the validity of our concept of collective rotations in extremely flexible molecules.