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• W2077668912 abstract "The reaction pathways for CH(3)COCH(2)OH (hydroxyacetone) photodissociation on the low-lying electronic states have been studied with use of the CASSCF energy gradient techniques. The S(0)/S(1) and S(1)/T(1) intersection points were determined by the state-average CASSCF method. Two main reaction pathways, which are possible to the photodissociation, have been studied. It has been found that the mechanism is stepwise, and belongs to Norrish type-I reaction. The n --> pi* excitation leads to the first excited singlet state, followed by the intersystem crossing from S(1) to T(1). On the T(1) potential energy surface, the system can dissociate adiabatically to CH(3)(x) +COCH(2)OH( x) and CH(3)CO(x)+CH(2)OH(x). The COCH(2)OH(x) and CH(3)CO(x) radicals can further dissociate into CO, OH, and other fragments. Our calculated results are in good agreement with recent experimental results." @default.
• W2077668912 created "2016-06-24" @default.
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• W2077668912 date "2003-04-11" @default.
• W2077668912 modified "2023-09-30" @default.
• W2077668912 title "Ab initio studies for the photodissociation mechanism of hydroxyacetone" @default.
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• W2077668912 doi "https://doi.org/10.1002/jcc.10264" @default.
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