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Applications of Symmetry and Group Theory for the Investigation of Molecular Vibrations

Applications of Symmetry and Group Theory for the Investigation of Molecular Vibrations 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Applicandae Mathematicae Springer Journals

Applications of Symmetry and Group Theory for the Investigation of Molecular Vibrations

Acta Applicandae Mathematicae , Volume 118 (1) – Feb 8, 2012

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References (28)

Publisher
Springer Journals
Copyright
Copyright © 2012 by Springer Science+Business Media B.V.
Subject
Mathematics; Theoretical, Mathematical and Computational Physics; Computer Science, general; Mathematics, general; Statistical Physics, Dynamical Systems and Complexity; Mechanics
ISSN
0167-8019
eISSN
1572-9036
DOI
10.1007/s10440-012-9675-5
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Acta Applicandae MathematicaeSpringer Journals

Published: Feb 8, 2012

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