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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
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