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Author Huskey, W. P.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ ACETALDEHYDE ♦ ROTATIONAL STATES ♦ ETHANOL ♦ METHYL ACETATE ♦ ISOTOPE EFFECTS ♦ DEUTERIUM COMPOUNDS ♦ MATHEMATICAL MODELS
Abstract Contributions to {beta}-deuterium isotope effects arising from internal rotations have been computed using complete anharmonic potentials for acetaldehyde, ethanol, and methyl acetate. The temperature dependence of the torsional contribution to the isotope effects was computed over 0-100 {degrees}C using both the complete potentials and the harmonic approximation to the torsional potentials. For the equilibrium comparison between acetaldehyde and methyl acetate, the torsional contribution to the {beta}-deuterium isotope effect was independent of temperature. The harmonic approximation was shown to be reliable in predicting isotope effects arising from torsional motions. 19 refs., 3 figs., 2 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1992-02-06
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 96
Issue Number 3


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