物理化学学报2008，Vol.24Issue(11)：2065-2070,6.
气相中O3与HSO自由基间的氢键复合物
Hydrogen-Bonded Complex between Ozone and Thioperoxy Radical in Gas-Phase
摘要
Abstract
B3LYP/6-311++G** and MP2/6-311++G** calculations were used to analyze the interaction between thioperoxy radical (HSO) and ozone (O3) in gas-phase, which are of interest in atmospheric chemistry. The results showed that there were three equilibrium geometries (complexes Ⅰ,Ⅱ, and Ⅲ) at the B3LYP/6-311++G** level, but only one stable configuration (complexes Ⅱ) at MP2/6-311++G** level. And all the equilibrium geometries were confirmed to be stable states by analytical frequency computations. Complexes Ⅰ and Ⅲ use the 1H atom of HSO as proton donor and the terminal 40 atom of O3 as acceptor to form red shift hydrogen bond systems. However, complex Ⅱ uses the same proton donor and acceptor to form a blue shift hydrogen bond system. Interaction energies of the complexes corrected with basis set superposition error (BSSE) and zero point vibrational energy (ZPVE) lie in the range from -3.37 to -4.55 kJ·mol-1 at B3LYP/6-311++G** level. The natural bond orbital (NBO) and atoms in molecules (AIM) theories were also applied to explain the structures and the elecu'on density topology properties of the three hydrogen bond complexes.关键词
HSO自由基/臭氧/氢键相互作用/自然键轨道理论/分子中原子理论Key words
Thioperoxy radical/Ozone/Hydrogen bond interaction/NBO theory/AIM theory分类
化学化工引用本文复制引用
袁焜,刘艳芝,朱元成,张继..气相中O3与HSO自由基间的氢键复合物[J].物理化学学报,2008,24(11):2065-2070,6.基金项目
甘肃省教育厅研究生导师科研基金(07-08-12)和天水师范学院"青蓝"人才工程基金资助项目 （07-08-12）
