$\tau$-DEPENDENCE OF THE VIBRATIONAL ZEROPOINT ENERGY IN THE PARTIALLY DEUTERATED METHYL ALCOHOLS, REVISITED
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Date
1985
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Ohio State University
Abstract
The contribution of the zeropoint energy from the 3N - 7 other vibrations to the effective potential energy for internal rotation have been calculated for eight isotopic species of methyl alcohol. The basis of the calculation is the set of force constants determined by Serrallach, Meyer, and $Gunthard^{1}$ from infrared analyses. The calculated results for $CH_{2}DOH$ are $V_{1}=11.93 cm^{-1}$ and $V_{2} =0.17 cm^{-1}$ with $\Delta v_{3} < 0.05 cm^{-1}$. These values agree favorably with the experimental results as previously determined by Quade and $Suenram^{2}$ from analysis of the microwave torsional-rotational spectra of $CH_{2}DOH$.
Description
1. A Serrallach, R. Mever, and Hs. H. Gunthard, J. Mol. Spec. 52, 94(1974). 2. C. R. Quade and R. D. Suenram, J. Chem. Phys. 73, 1127(1980): 81, 1054(1984).
Author Institution: Department of Physics, Texas Tech University
Author Institution: Department of Physics, Texas Tech University