Theoretical study on the vibrational state distribution of product CO in the photolysis of acetone\(CH_3 COCH_3 \underrightarrow {hv}2CH_3 + CO\)
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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.
Keywords
acetone intrinsic reaction coordinate (IRC) the vibrational state distribution of productPreview
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References
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