Abstract
The photolysis of acetone has been studied at 6-311G basis set using unrestricted Hartree-Fock method. The results show that ground state acetone (So) cannot easily dissociate. The electrons of acetone undergo n→II transition in laser, and excited acetone (T1) can easily dissociate:\(CH_3 COCH_3 (T_1 )\underrightarrow {hv}CH_3 + CH_3 CO(R_1 )\) and acetyl can further undergo themolytic dissociation: CH3CO→CH3+CO(R2). The dynamic information (ωk B KF V0(S)) of reaction R2 is obtained and the vibrational state distributions of product CO are calculated. The calculated value consists with the experimental value.
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Project supported by the National Natural Science Foundation of China (Grant No. 29773007).
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Li, X., Li, Z. & Ma, S. Theoretical study on the vibrational state distribution of product CO in the photolysis of acetone\(CH_3 COCH_3 \underrightarrow {hv}2CH_3 + CO\) . Sc. China Ser. B-Chem. 42, 373–381 (1999). https://doi.org/10.1007/BF02873966
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DOI: https://doi.org/10.1007/BF02873966