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535. VIB: Normal Modes of Vibration
by Clifford J. McGinn and Thomas S. Frank, Le Moyne College, Syracuse, New York 13214 This package determines the symmetry of vibrational modes for most of the point groups of interest. The usual approach is to take the matrices for the symmetry operations of the point group to which the molecule belongs and determine the reducible representation. This is then reduced to a set of irreducible representations. One then removes from the list of irreducible representations the ones for the translational and rotational modes. What is left represents the vibrational modes. This system employs an approach which uses the reducible representation as a product of the representation for the number of atoms unmoved by each symmetry operation of a given point group and the translational representation. The translational representations for all the major point groups are supplied as part of this system. The input which needs to be supplied is that of the point group, e.g., D3h, and the reducible representation for transformation properties of the set of atoms under each of the symmetry operations. Reference: C. J. McGinn, J. Chem. Ed., 59, 813 (1982). NOTE: This system will be distributed in ANSI Standard (VAX COPY) format ONLY. FORTRAN 77 (VAX) Lines of Code: 1401 |