NORMAL COORDINATE TREATMENT, MEAN SQUARE AMPLITUDES OF VIBRATION, CORIOLIS COUPLING COEFFICIENTS, AND THERMODYNAMIC PROPERTIES FOR SOME $CH_{2}XY$ SUBSTITUTED $HALOMETHANES^{ast}$
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Date
1964
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Publisher
Ohio State University
Abstract
Normal coordinate treatment for the series $CH_{2}XY$ halogenated methanes $(X=F or I, Y = Cl or Br)$ was carried out using a 709 digital computer. The most general quadratic, valence force, potential function was assumed. A reasonable set of 34 force constants was obtained for each member, that reproduced exactly the observed frequencies using a peturbation method. These calculations favor the assignments for the fundamentals of these molecules as given by Pitzer and Gelles. These fundamentals are (in $cm^{-1})$: [FIGURE] The following mean square amplitudes of vibration at $298.16^{\circ}K$ were obtained (in $10^{-3}A^{2}$):[FIGURE] Coriolis coupling coefficients as well as thermodynamic properties are being calculated and will be reported.
Description
$^{\ast}$ This investigation was performed as part of the work of the Manufacturing Chemists Association Research Project and of the National Bureau of Standards National Standard Reference Data Program.
Author Institution: Chemical Thermodynamic Properties Center, Department of Chemistry, Texas A. and M. University
Author Institution: Chemical Thermodynamic Properties Center, Department of Chemistry, Texas A. and M. University