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QCMP120. VIBRAM: Vibrational Animation of Molecules
by Jan L. M. Dillen, Department of Chemistry,
University of Pretoria, South Africa
VIBRAM is a program designed to show real-time
vibrational animation of molecules. VIBRAM does not
calculate the vibrational modes of a molecule, but,
rather, reads in information about these modes and
produces an animated picture of them.
The vibrational modes of a molecule can be calculated
by a variety of available force field programs, semi-
empirical and quantum mechanical programs. To animate
vibrations, VIBRAM needs a set of atomic coordinates
and the Cartesian eigenvectors representing each mode.
Because most programs that calculate vibrational
motions will produce normalised eigenvectors, the
animated picture of some modes may appear to be highly
exaggerated, especially if only a few atoms are
involved in the motion. Despite this, typical motions
of groups described by spectroscopists as, e.g.,
wagging, rocking, scissoring, etc. are easily
recognised.
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