摘要
运用多种密度泛函理论（ＤＦＴ）方法和从头算（ａｂｉｎｉｔｉｏ）方法研究了四唑负离子的分子几何、电子结构、红外光谱和热力学性质．结果表明，Ｂ３ＬＹＰ－ＤＦＴ法与ＭＰ２－ａｂｉｎｉｔｉｏ法计算结果较吻合。
A number of DFT methods were used to calculate the geometry, electronic structure, IR and thermodynamic properties of tetrazolate ion. Comparisons were made between the DFT computed results and the MP2 ab initio ones. Compared with the ab initio results, it was found that the hybrid DFT method: B3LYP, has the best performance in calculating all these properties than the other DFT methods. Therefore, it can be used for systematic investigation of tetrazole derivatives and their complexes.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第5期782-787,共6页
Chemical Journal of Chinese Universities
基金
国防科工委兵器科技预研基金
关键词
DFT
从头算
四唑负离子
分子几何
IR
电子结构
Density functional theory, Ab initio , Tetrazolate ion, IR spectra, Thermodynamic properties
