| Theoretical study on the vibrational state distribution of product CO in the photolysis of acetone CH_3COCH_3-→2CH_3 CO |
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| 引用本文： | 李杏利
,李宗
,马思渝.Theoretical study on the vibrational state distribution of product CO in the photolysis of acetone CH_3COCH_3-→2CH_3 CO[J].中国科学B辑(英文版),1999(4). |
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| 作者姓名： | 李杏利 李宗 马思渝 |
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| 作者单位： | Department of Chemistry，Beijing Normal University，Beijing 100875，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 29773007). |
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| 摘 要： | The photolysis of acetone has been studied at 6-311G basis set using unrestricted Hartree-Fock method. The results show that ground state acetone (S_0) cannot easily dissociate. The electrons of acetone undergo n→Ⅱ transition in laser, and excited acetone (T_1) can easily dissociate: and acetyl can further undergo thermolytic dissociation: CH_3CO→CH_3 CO(R_2). The dynamic information (ω_K, B_(KF), V_0(S)) of reaction R_2 is obtained and the vibrational state distributions of product CO are calculated. The calculated value consists with the experimental value.
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