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Visualizing Vibrational Normal Modes on the Macintosh Microcomputer

Volume 44, Number 9 (Nov. 1990) Page 1579-1581

Allan, David S.; Seeger, David M.; Korzeniewski, Carol


Computational methods for evaluating the energy and intensity of vibrational transitions are valuable for spectral interpretation. To facilitate mode assignments, most routines for determining normal mode energies also provide a listing of the atom-based Cartesian displacements associated with each vibrational mode. While modes can often be assigned by inspection of the displacement coordinates, this procedure can be tedious when large molecules or complicated vibrational motions are involved.