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- W2009529385 abstract "Multiconfiguration self-consistent-field (MCSCF) and multireference configuration interaction (MRCI) calculations have been performed to investigate a possible surface crossing between the ground state and first excited 1A″ state of ketene, and to determine a rearrangement path between ketene and its isomer oxiranylidene. The crossing of the excited 1A″ surface with the ground 1A′ surface is near the excited state equilibrium geometry, providing a firm basis for a fast internal conversion mechanism for electronically excited ketene. The transition state for the ketene to oxiranylidene rearrangement is found to lie 81 kcal/mol above the 1A1 state of ketene and 5 kcal/mol below the CH2(1A1)+CO(1∑+) dissociation limit. Mechanisms emerging from the present study for radiationless deexcitation, and for isotope scrambling in the photolysis of doped ketene, are presented and discussed." @default.
- W2009529385 created "2016-06-24" @default.
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- W2009529385 date "1989-01-01" @default.
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- W2009529385 title "<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> studies on the radiationless deexcitation mechanism of ketene and its rearrangement to oxiranylidene" @default.
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- W2009529385 doi "https://doi.org/10.1063/1.456484" @default.
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