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Article
Decomposition of Normal-Coordinate Vibrational Frequencies
Journal of Physical Chemistry (1989)
  • Jerry A. Boatz
  • Mark S. Gordon
Abstract

A decomposition scheme for the partitioning of normal-coordinate vibrational frequencies into individual internal-coordinate "intrinsic~ frequencies is presented. This scheme assigns to each internal coordinate a frequency that is representative of a vibration described solely by motion of that particular coordinate. This facilitates the interpretation of harmonic vibrational frequencies and their associated normal-coordinate displacements, especially in those cases where the normal coordinates are best described by the coupling of several internal coordinates. The utility of the method is demonstrated via application to several simple hydrides and cycloalkanes, using ab initio SCF molecular structures and Cartesian force constant matrices.

Disciplines
Publication Date
March, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 93 (1989): 1819, doi:10.1021/j100342a026. Copyright 1989 American Chemical Society.
Citation Information
Jerry A. Boatz and Mark S. Gordon. "Decomposition of Normal-Coordinate Vibrational Frequencies" Journal of Physical Chemistry Vol. 93 Iss. 5 (1989)
Available at: http://works.bepress.com/mark_gordon/78/