刚性分子间相互作用核的对称一致展开

IF 1.2 Q2 MATHEMATICS, APPLIED CSIAM Transactions on Applied Mathematics Pub Date : 2020-06-17 DOI:10.4208/csiam-am.SO-2021-0034
Jie Xu
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引用次数: 5

摘要

我们讨论了各向异性刚性分子之间相互作用核的展开。展开将相关的定向变量解耦,从而可以用来推导宏观模型。考虑了两种类型的对称性。首先,我们研究了相互作用簇的对称性,包括整个簇的平移和旋转,以及簇内的标签排列。展开式用对称无迹张量表示,并识别线性无关项。然后,我们研究了以$O(3)$中的点群为特征的分子对称性。适当的旋转决定了什么样的对称无迹张量可以出现。不适当的旋转将这些张量分解为两个子空间,并确定两个子空间中的张量如何耦合。对于每个点群,我们识别两个子空间,从而建立与点群一致的展开。
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Symmetry-Consistent Expansion of Interaction Kernels Between Rigid Molecules
We discuss the expansion of interaction kernels between anisotropic rigid molecules. The expansion decouples the correlated orientational variables so that it can be utilized to derive macroscopic models. Symmetries of two types are considered. First, we examine the symmetry of the interacting cluster, including the translation and rotation of the whole cluster, and label permutation within the cluster. The expansion is expressed by symmetric traceless tensors, and the linearly independent terms are identified. Then, we study the molecular symmetry characterized by a point group in $O(3)$. The proper rotations determine what symmetric traceless tensors can appear. The improper rotations decompose these tensors into two subspaces and determine how the tensors in the two subspaces are coupled. For each point group, we identify the two subspaces, so that the expansion consistent with the point group is established.
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