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The application of symmetry and mathematical group theory is a powerful tool for investigating the vibrations of molecules. In this paper, we present an overview of the methods utilized. First we briefly discuss the quantum mechanical nature of vibrations and the experimental methods used. We then present the principal concepts for applying group theory to molecules. The symmetry operations which are used to comprise groups are described and then used to determine the point groups of molecules. The properties of character tables are presented and the method for obtaining a reducible representation for all the motions of a molecule is detailed. This can then be broken down to obtain the irreducible representation which contains the symmetry species of the individual vibrations. The determination of symmetry adapted linear combinations is outlined and the basis for spectroscopic selection rules is presented. The paper concludes by examining how matrix algebra along with symmetry concepts simplifies calculations with molecular force constants.
Acta Applicandae Mathematicae – Springer Journals
Published: Feb 8, 2012
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