Quantum Chemical Study on Reaction of Acetaldehyde with Hydroxyl Radical

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2004,（8）
• 页码范围: 792-797
• 页数: 6页
• 语种: 英文

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 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.