A Tensorial Approach to the Description of Molecular Distortions I. Tetrahedral Molecules

Abstract

The inclusion of a tetrahedral XY4 molecule (or ion) in a crystal is, very often, followed by a lowering of its symmetry. In order to describe the apparent distortions of the tetrahedron, second-rank tensors were constructed. It was shown that the characteristic surface of such a tensor is always an ellipsoid. The relative lengths of the axes of the ellipsoid and their position with respect to the symmetry elements of the XY4 group can be used to determine the effective symmetry of the molecule, as well as the degree of its distortion. Some of the spectral properties of the studied compounds can also be predicted. 36 S04 ions with accurately refined structures were investigated and the results obtained by this method were compared with the results\u27 obtained by other-= methods. A correlation of rather high significance (r2 = = 0.97) was found between the main components of the tensor and the frequencies of the components of the antisymmetric stretching vibration (V3) of the molecule

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