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

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13695

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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
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.
URI: http://hdl.handle.net/1811/13695
Other Identifiers: 1996-TH-05
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