原子与分子物理学报2007，Vol.24Issue(2)：335-346,12.
HIO3分子的密度泛函理论研究
Computational investigation for HIO3 isomers by density function theory
摘要
Abstract
The present study provides the potential energy surface of isomerization and elimination for the HIO3 system by means of DFT methods. The structural optimizations, intrinsic reaction coordinate (IRC) calculations, vibrational mode and electronic density topological analyses were performed at B3LYP level in conjunction with the 6-311 + + G(3df,3pd) basis set for hydrogen, oxygen and 3-21G basis set for iodine. Eight isomers of relative thermodynamic stability, HOIO2-1 ＞ HOOOI-2 ＞ HOOOI-1 ＞ HOIOO-1 ＞ HOIOO-2＞HOIO2-2＞HIO3-1＞HIO3-2, have been identified as energy minima, and three loose complexes have been located on the PES besides the covalently bound minima. Isomerization, molecular elimination saddle points have been traced and a qualitative understanding of the mechanism and kinetics of the stratospherically important IO + HO2, OIO + OH and IOO + OH has been derived. Vibrational mode analysis is used to elucidate the relationships of the reactants, the transition states, isomers, the complexes and the products. The breakage and formation of the chemical bonds in the isomerization and elimination processes have also been discussed by the topological analysis method of electronic density.关键词
振动模式分析/异构化/拓扑学分析Key words
vibrational mode analysis/isomerization/topological analysis分类
化学化工引用本文复制引用
刘颖,刘文清,李海洋,程爽..HIO3分子的密度泛函理论研究[J].原子与分子物理学报,2007,24(2):335-346,12.基金项目
中国科学院合肥物质科学研究院计算中心支持项目(0330405002) （0330405002）
