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arXiv 0804.4566physics.chem-phphysics.atm-clus
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静电场和辐射电场联合作用下对称陀螺分子的定向态

Directional States of Symmetric-Top Molecules Produced by Combined Static and Radiative Electric Fields

Marko Härtelt, Bretislav Friedrich

摘要:

我们发现,结合静电场和辐射场可以大大放大的方向性,如轴取向和排列,对称的顶部分子。在我们的计算研究中,我们考虑所有四个对称组合的长扁和扁圆的惯性和极化率张量,以及共线和垂直(或倾斜)的两个字段的几何形状。在,分别,共线或垂直的领域,扁圆或扁长的极化率相互作用,由于辐射场迫使永久偶极子与静态场对齐。发现有两种机制导致了静电场作用下分子取向的放大:(a)在共线静电场和辐射场中,由扁圆极化率相互作用产生的反宇称隧穿双峰的永久偶极耦合;(b)第(1)款相反宇称态通过极化率相互作用的杂化和它们通过永久偶极相互作用耦合到共线或垂直静态场。在垂直的领域,扁圆极化率相互作用,随着圆柱对称性的损失,被发现排除错误的方向,导致所有的国家成为高场寻求相对于静态场。在倾斜场的状态的绝热标签依赖于绝热路径所采取的参数空间包括永久和诱导偶极相互作用参数和两个场矢量之间的倾斜角。

英文摘要:

We show that combined electrostatic and radiative fields can greatly amplify the directional properties, such as axis orientation and alignment, of symmetric top molecules. In our computational study, we consider all four symmetry combinations of the prolate and oblate inertia and polarizability tensors, as well as the collinear and perpendicular (or tilted) geometries of the two fields. In, respectively, the collinear or perpendicular fields, the oblate or prolate polarizability interaction due to the radiative field forces the permanent dipole into alignment with the static field. Two mechanisms are found to be responsible for the amplification of the molecules' orientation, which ensues once the static field is turned on: (a) permanent-dipole coupling of the opposite-parity tunneling doublets created by the oblate polarizability interaction in collinear static and radiative fields; (b) hybridization of the opposite parity states via the polarizability interaction and their coupling by the permanent dipole interaction to the collinear or perpendicular static field. In perpendicular fields, the oblate polarizability interaction, along with the loss of cylindrical symmetry, is found to preclude the wrong-way orientation, causing all states to become high-field seeking with respect to the static field. The adiabatic labels of the states in the tilted fields depend on the adiabatic path taken through the parameter space comprised of the permanent and induced-dipole interaction parameters and the tilt angle between the two field vectors.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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