HNO/HON和HNO^+/HON^+基态的异构化及电离能的理论计算

Isomerization of Ground States of HNO/HON and HNO^+/HON^+ Theoretical Calculation of Ionization Energy

用密度泛函理论的B3LYP方法分别在6-311++G(3df,3pd)和aug-cc-pVTZ基组优化计算了基态HNO/HON和HNO^+/HON^+的HNO平衡几何结构。同时,找到了HNO/HON和HNO^+/HON^+异构化反应的过渡态。计算结果表明,HNO/HON及HNO^+/HON^+离子均具有Cs对称性,而且HNO分子比HON分子稳定,同样HNO^+离子比HON^+离子稳定,HON^+异构化能比HNO^+的反应活化能大。

Using the B3LYP method which based on density functional theory to have calculated the balance geometrical structure of HNO/HON and HNO^+/HON^+which are in their ground state in 6-311^+^+G(3df,3pd)and aug-cc-pVTZ base cluster optimization.Meanwhile,to have found the transition state of the isomerization reaction of HNO/HON and HNO^+/HON^+.As the calculation showed that the HNO/HON and HNO^+/HON^+ions take on symmetry in Cs and molecule HNO is much more stable than that of HON,and the isomerizatiion energy of ion HON^+is more large than the reaction activation energy of HNO^+.