Departament de Química Física, Universitat de Barcelona, Barcelona, Spain.
Phys Chem Chem Phys. 2012 Sep 7;14(33):11816-23. doi: 10.1039/c2cp41506b. Epub 2012 Jul 25.
The formalism of continuous symmetry measures is extended to describe the extent to which a function, such as a molecular orbital, transforms under the symmetry operations of a given point group according to each irreducible representation of this group. For distorted molecules we are able to calculate the degree to which any molecular orbital transforms with respect to the irreducible representations of the pseudosymmetry group that is valid for a higher symmetry, idealized geometry, showing which irreducible representations participate in each molecular orbital upon symmetry loss in the geometry of the nuclear framework.
连续对称测量的形式主义被扩展到描述一个函数（例如分子轨道）在给定点群的对称操作下根据该群的每个不可约表示的变换程度。对于扭曲的分子，我们能够计算任何分子轨道相对于有效高对称理想化几何的赝对称群的不可约表示的变换程度，表明在核框架的几何形状失去对称性时，哪些不可约表示参与每个分子轨道。
