Xn Xnco (x = F, Cl, Br, I) Of The Pes Experiment And Quantum Chemical Study

Recently, it is important of the pollution of atmospheric. We studied the electronic structure and reaction of gaseous XN and XNCO(X=F. Cl. Br. I), first got the PES of those species, then calculation some chracter of their's by quantum chemistry theorem. There are six chapter in this article:The method of producing XN and XNCO(X=C1. Br) in this paper is new. First we got N₃X(X=CL Br). then pyrogenation them to XN, and got their PES. X₂ reacted with AgOCN produced XNCO.We optimized their geometries at HF, B3LYP and MP2 levels, together with STO-3G.3-21G.6-311++G(2DF.PD) and SDB-aug-cc-PVTZ basis sets, and performed the frequency analysis of their ground state. By contrust to experimental data, the calculational results are the most reasonable at B3LYP/SDB-aug-cc-PVTZ level.Next we calculated their ionization energy at HF (with Koopman theorem). OVGF ( Outer Valence Green Fenctional ) and G2 levels, together with 6-311++G(2DF.PD) basis set. As a result, we acquired the precision first ionization energies at G2 level, and at OVGF level can give very good result of ionization potentials.We also found transition state of of the isomerization between XNCO and XOCN, and calculated the activation energy.The new conclusions and ideas of this work are summarized below:1. The method of producing XN and XNCO(X=C1. Br) in this paper is new.2. In optimized their geometries, the conclude is the best to calculate at B3LYP level together with SDB-aug-cc-PVTZ basis sets.3. The OVGF ( Outer Valence Green Fenctional ) is the best method to calculate their ionization energy.4. We found transition stateof of the isomerization between XNCO and XOCN firstly, and calculated the activation energy, it is a endothermic reaction.