Vibrational effects on the torsional motion of ethyl radical

Journal Article · Mon Nov 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.479836· OSTI ID:690693

Johnson, P M ^[1]; Sears, T J ^[2]

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1. Department of Chemistry, State University of New York, Stony Brook, New York 11974 (United States)
2. Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

For molecules such as ethyl radical that have a small torsional barrier, the interaction between the internal rotation and the other normal modes of the molecule can have a substantial effect on the magnitude of the barrier itself. In ethyl this is experimentally demonstrated by a large change in the torsional barrier on vibrational excitation of the methylene group inversion motion. A simple method is applied to ethyl, involving the use of electronic structure calculations to estimate both the electronic and vibrational contributions to the barrier. Good agreement is found with experimental results from the infrared spectrum of the rocking vibration of the ethyl radical. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 690693
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 111; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CONFORMATIONAL CHANGES
ELECTRONIC STRUCTURE
ETHYL RADICALS
INFRARED SPECTRA
NORMAL-MODE ANALYSIS
ORGANIC COMPOUNDS
RADICALS
ROTATION
VIBRATIONAL STATES