| 密度泛函理论和从头算方法对四唑负离子的比较研究 |
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| 引用本文： | 陈兆旭,肖鹤鸣. 密度泛函理论和从头算方法对四唑负离子的比较研究[J]. 高等学校化学学报, 1999, 20(5): 782-787 |
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| 作者姓名： | 陈兆旭 肖鹤鸣 |
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| 作者单位： | 南京理工大学化学系, 南京 210094 |
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| 基金项目： | 国防科工委兵器科技预研基金 |
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| 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,故可用于对四唑衍生物及其配合物的系统研究.
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| 关 键 词： | 密度泛函理论 从头算 四唑负离子 分子几何 IR光谱 热力学性质 |
Comparative Investigation of the Structure and IR of Tetrazolate Ion with Density Functional Theory and MP2 Ab initio Methods |
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| CHEN Zhao-Xu,XIAO He-Ming. Comparative Investigation of the Structure and IR of Tetrazolate Ion with Density Functional Theory and MP2 Ab initio Methods[J]. Chemical Research In Chinese Universities, 1999, 20(5): 782-787 |
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| Authors: | CHEN Zhao-Xu XIAO He-Ming |
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| Affiliation: | Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 |
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| Abstract: | 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. |
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| Keywords: | Density functional theory Ab initio Tetrazolate ion IR spectra Thermodynamic properties |
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