Skip to main content
Article
Intrinsic Frequency Analysis of the Generalized Normal-Mode Vibrations for the Reaction H 2 + CH3 - H + CH4
Journal of Physical Chemistry (1989)
  • Jerry A. Boatz
  • Mark S. Gordon
Abstract

Vibrational energy distributions and intrinsic frequencies are computed at selected points along the H 2 + CH 3 - H + CH4 intrinsic reaction coordinate, calculated at the UHF /ST0-3G level. The energy distributions and intrinsic frequencies are shown to provide a clear and intuitively pleasing picture of the evolution of generalized normal coordinates along the reaction path. Furthermore, these quantities aid in the identification of avoided crossings between distinct generalized normal modes and between generalized normal modes and the reaction coordinate.

Disciplines
Publication Date
July, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 93 (1989): 5774, doi:10.1021/j100352a025. Copyright 1989 American Chemical Society.
Citation Information
Jerry A. Boatz and Mark S. Gordon. "Intrinsic Frequency Analysis of the Generalized Normal-Mode Vibrations for the Reaction H 2 + CH3 - H + CH4" Journal of Physical Chemistry Vol. 93 Iss. 15 (1989)
Available at: http://works.bepress.com/mark_gordon/83/