摘要
采用密度泛函理论和耦合簇理论等方法,研究了HBr与HONO的反应机理.在6-311G(d,p)基组水平上,对反应势能面上的反应物、中间体、过渡态和产物的构型进行了几何结构优化.通过内禀反应坐标(IRC)确认了反应物、过渡态、中间体和产物之间的相关性.利用CCSD(T)和QCISD(T)方法计算了各分子单点能量,计算结果表明,HBr与HONO的主要反应通道为HBr+tran-HONO→tran-IM1→tran-TS1→IM2→P1,其主要产物为H_2O和BrNO.
The mechanism of reaction between HBr and HONO was investigated by the the means of DFT,CCSD and QCISD. The geometrical parameters of the reactants, transition states, intermediates and products were optimized with the 6-311G（d,p） basis set. Based on the optimized geometries, the reactants, transition states, intermediates and products were detected by frequency analysis. The intrinsic reaction coordinates（IRC） were traced and connecting relationships between the reactants,intermediates, transition states and products were confirmed. The reliable single point energies of the species were computed by employing the CCSD（T） and QCISD（T） methods. The result shows that the dominant reaction channel is HBr＋tran-HONO→ tran-IM1→ tran-TS1→ IM2→ P1, and the major products are H2O and BrNO.
出处
《分子科学学报》
CAS
CSCD
北大核心
2016年第6期467-474,共8页
Journal of Molecular Science
基金
徐州工业职业技术学院科技基金资助项目(XGY201409)
徐州市科技创新专项资金资助项目(KC15H0071)
