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Assigning Symmetries of Vibrational Modes 1 Introduction ...
Assigning Symmetries of Vibrational ModesC. David SherrillSchool of Chemistry and BiochemistryGeorgia Institute of TechnologyJune 2000; Revised July 20101 IntroductionGroup theory is a very powerful tool in quantum chemistry. By analyzing the symmetry propertiesof molecules, we can easily make predictions such as whether a given electronic transition should beallowed or forbidden, whether a molecule should have dipole moment, whether a given vibrationalmode should be visible in the infrared or not, etc. Here we will assume a basic familiarity withpoint groups and discuss how group theory can be used to determine the symmetry properties ofmolecular O+4 HasD2hSymmetryOur example will the O+4cation, which hasD2hpoint group symmetry, as shown in Figure 1.
Assigning Symmetries of Vibrational Modes C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology June 2000; Revised July 2010
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