【摘 要】
：
The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potent
【机 构】
：
Department of Chemistry, Southwest-China Normal University, Chongqing 400715, China,Department of Ch
【出 处】
：
Chinese Journal of Chemistry
论文部分内容阅读
The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully, respectively, at the G3MP2, G3, and MP2/6-311++G(d,p) levels. Single-point energies of all the species were calculated at the QCISD/6-311++G(d,p) level. The mechanism of the reaction studied was confirmed. The predicted product is acetyl radical that is in agreement with the experiment.
The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully, respectively, at the G3MP2, G3, and MP2 / 6-311 ++ G ( d, p) levels. Single-point energies of all the species were calculated at the QCISD / 6-311 ++ G (d, p) level. The mechanism of the reaction studied was confirmed. in agreement with the experiment.
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