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对甲酰胺的热分解反应进行了精确理论研究 ,在CAS( 6,6) / 6 31G 优化构型的基础上 ,用CASPT2法做了单点能量校准 ,推测反应有 2种途径 :反应Ⅰ经三元环过渡态形成NH3和CO产物 ;反应Ⅱ经四元环过渡态形成H2 和HNCO产物 .这 2个反应为一对竞争反应 .并且与B3LYP ,MP2和HF方法进行了对比分析
On the basis of CAS (6,6) / 631G optimized configuration, single point energy calibration was done by CASPT2 method, and there are two possible ways to predict the reaction: reaction Ⅰ The transition states of the three-membered ring form NH3 and CO products, and the reaction products form H2 and HNCO products via the quaternary-ring transition state.These two reactions are a pair of competitive reactions and are compared with the B3LYP, MP2 and HF methods