Study On The Mechanism Of Some Radicals Reaction In Atmosphere

Based on the context of atmospheric chemistry, the reactions concerned hydrocarbon radicals with some radicals of chlorine and oxygen were investigated by means of quantum chemical method of high level ab initio calculations in this paper. The main contents are the following:1. Molecular Orbital Study on the Reaction of C₃H₂OMolecular orbital calculation have been performed to explore the reaction potential energysurface of triplet C₃H₂O. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the MP2/6-311++G(3df,3pd), G3 and QCISD(T)/6-311++G(3df, 3pd)levels, respectively. The most favorable reaction channel is one leading to the products HC3O and H. Electron donor and acceptor are all neutral and all atoms' net charge of all moleculars are not more. So the interaction of electron donor and acceptor have been thinked the occupied orbitals of electron donor and the unoccupied acceptor. Natural bond orbital analysis the electrons transfer were easy from donor to acceptor.2. Study on the Mechanism for the CH2+O2 ReactionThe reaction of CH₂ with O₂ was calculated by means of the DFT, MP2, and QCISD(T) methods at the 6-311++G(3df,3pd) level. All the transitions states were confirmed by the IRC calculation and the vibration analysis. The mechanism for the reaction was determined.3. Quantum Chemical Study on the Reaction of Cl with CH₃OCH₂BrThe reaction of Cl with CH₃COH₂Br was studied by means of quantum chemical methods.