Theoretical study on the vibrational state distribution of product CO in the photolysis of acetone CH_3COCH_3-→2CH_3 + CO

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 （S0） cannot easily dissociate. The electrons of acetone undergo n→Ⅱ transition in laser, and excited acetone （T1） can easily dissociate: and acetyl can further undergo thermolytic dissociation: CH3CO→CH3+CO（R2）. The dynamic information (ωK, BKF, 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.