Isomerization of Ground States of HNO/HON and HNO~+/HON~+ Theoretical Calculation of Ionization Energy
Chen Mengyuan;Zhao Wenwu;Renhuai Branch of Guizhou Provincial Product Quality Supervision and Inspection Institute;
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(3 df,3 pd) 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~+.
【CateGory Index】： O641.121