The influence of symmetry on the conformational dependences of scalar and vectorial properties for double‐rotor molecules
The influence of symmetry on the conformational dependences of scalar and vectorial properties for double‐rotor molecules
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对称性对双转子分子标量和矢量性质构象依赖性的影响
DOI：
10.1063/1.443355
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发表时间：
1982
影响因子：
4.4
通讯作者：
A. Laguna
中科院分区：
文献类型：
--
作者：
J. Maruani;Y. Smeyers;A. Laguna
我们展示了如何用最多六个对称性指数来表征双转子分子的特定参数，这取决于分子是线性的、弯曲的平面的还是弯曲的，以及参数是标量的还是矢量的、聚集的、单核的或双核的。这些对称性指数可以用来选择参数的有限傅里叶级数展开式中作为二面角函数的不同的、非零的调和系数。给出了二甲苯同分异构体扭转势和丙基质子超精细耦合的数值计算的应用实例。
We show how specific parameters of double‐rotor molecules can be characterized by up to six symmetry indices depending on whether the molecule is linear, bent planar, or gauche and whether the parameter is scalar or vectorial, aggregate, mononuclear, or binuclear. These symmetry indices can be used to select the distinct, nonzero, harmonic coefficients in the limited Fourier‐series expansions of the parameters as functions of the dihedral angles. Illustrative applications are given to the numerical calculations of the torsional potentials for the isomers of xylene and of the hyperfine couplings for the protons in propyl.