|
|||||
|
|
| 6种氮氧化物的量子化学理论研究 | |
| 引用本文： | 龙威,黄艳芹,黄坤荣. 6种氮氧化物的量子化学理论研究[J]. 河南师范大学学报(自然科学版), 2012, 40(3): 99-103 |
| 作者姓名： | 龙威 黄艳芹 黄坤荣 |
| 作者单位： | 1. 南华大学化学化工学院,湖南衡阳,421001 2. 新乡学院化学与化工学院,河南新乡,453003 3. 南华大学机械工程学院,湖南衡阳,421001 |
| 摘 要： | 利用量子化学密度泛函(DFT)方法在6-311++G(d,p)水平上对N2O,NO,NO2,N2O3,N2O4及N2O5等6种氮氧化物的分子结构、布居电荷、偶极矩、极化率、热力学性质等进行了优化计算.理论研究表明:计算结果与实验测定结果基本符合,误差较小. |
| 关 键 词： | 氮氧化物 量子化学 密度泛函(DFT) |
Quantum Chemistry Theoretical Study of the Six Nitrogen Oxides |
|
| LONG Wei , HUANG Yan-Qin , HUANG Kun-Rong. Quantum Chemistry Theoretical Study of the Six Nitrogen Oxides[J]. Journal of Henan Normal University(Natural Science), 2012, 40(3): 99-103 | |
| Authors: | LONG Wei HUANG Yan-Qin HUANG Kun-Rong |
| Affiliation: | 1b(1.a.School of Chemistry and Chemical Engineering;b.School of Mechanical Engineering,University South China,Hengyang 421001,China;2.School of Chemistry and Chemical Engineering,Xinxiang University,Xinxiang 453003,China) |
| Abstract: | The molecular structure,Mulliken charge distribution,dipole moment and polarizability,thermodynamic properties of six nitrogen oxides(N2O,NO,NO2,N2O3,N2O4,N2O5) have been calculated by quantum chemical density functional theory(DFT) on the level of 6-311 + + G(d,p).The theoretical research result has shown that the theoretical calculated results are consistent with the experimental results,and the error is tiny.The structure and chemical properties of nitrogen oxides by the molecular orbital composition have positive significance. |
| Keywords: | the nitrogen oxide quantum chemistry density functional theory(DFT) |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |