THEORETICAL STUDIES OF THE $C_{3}H_{2}O$ POTENTIAL SURFACE: A MECHANISM FOR PROPYNAL FORMATION AND DEPLETION

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Title: THEORETICAL STUDIES OF THE $C_{3}H_{2}O$ POTENTIAL SURFACE: A MECHANISM FOR PROPYNAL FORMATION AND DEPLETION
Creators: Ekern, S.; Szczepanski, J.; Vala, Martin
Issue Date: 1996
Publisher: Ohio State University
Abstract: The $C_{3}H_{2}O$ potential surface has been calculated at the HF/6-31G*, QCISD(T)/6-31G*, and MP2/6-31G* levels of theory. Nineteen minima including the $C_{3}-H_{2}O$ complex and fifteen transition states have been located. The predicted mechanism involves successive hydrogen shifts along the CCCO backbone with the necessary energy provided by photolysis. The presence and absence of experimentally observed $C_{3}H_{2}O$ isomers under different photolytic conditions are satisfactorily explained.
Description: Author Institution: Department of Chemistry and The Center for Chemical Physics, University of Florida
URI: http://hdl.handle.net/1811/13695
Other Identifiers: 1996-TH-05
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