Quantum Chemical Study On The Reactions Of Some Carbonyl Groups Compounds With Hydrogen Oxide And Nitrogen Oxide

Based on the context of atmospheric chemistry, the reactions concerned some carbonyl groups compounds with hydroxyl radical and nitrogen oxide were investigated by means of quantum chemical method of high level ab initio calculations in this paper. The main contents are the following:1. Quantum Chemical Study on the Reaction of Acetaldehyde with Hydroxyl RadicalThe 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 and it showed the main six reaction channels. The predicted product is acetyl radical that is in agreement with the experiment.2. Quantum Chemical Study on Reaction of FC(O)O Radical with NO2The reaction mechanism of FC(O)O radical with NO2 was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the B3LYP/6-311++G(3df,3pd),...