| 氯代甲烷结构和光谱性质的密度泛函理论研究 |
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| 引用本文： | 陈文凯,许娇,陆春海,徐瑾,徐伟民.氯代甲烷结构和光谱性质的密度泛函理论研究[J].科技通报,2001,17(6):18-22. |
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| 作者姓名： | 陈文凯 许娇 陆春海 徐瑾 徐伟民 |
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| 作者单位： | 1. 宁波大学化学系
2. 中国工程物理研究院 |
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| 基金项目： | 宁波市青年自然科学基金资助项目 (991 1 0 0 7) |
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| 摘 要： | 采用密度泛函理论（DFT）中的B3LYP和BLYP方法，对甲烷及其氯取代化合物的结构（分别采用6－31G（d)和6－311G（2d,p)基组和C－H键与C－Cl键的伸缩振动频率（B3LYP／6－31G（d)基组）进行了计算和集居分析。结果表明，在所有化合物中，C-Cl键在CHCl3分子中最弱。所有计算结果与实验值非常吻合。
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| 关 键 词： | 密度泛函理论 振动频率 氯代甲烷 分子结构 光谱性质 量子化学方法 |
| 文章编号： | 1001-7119(2001)06-0018-05 |
| 修稿时间： | 2000年12月4日 |
A DFT Study of Structure and Molecular Spectra of Chloromethanes |
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| CHEN Wen kai ,XU Jiao ,LU Chun hai ,XU Jin ,XU Wei min.A DFT Study of Structure and Molecular Spectra of Chloromethanes[J].Bulletin of Science and Technology,2001,17(6):18-22. |
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| Authors: | CHEN Wen kai XU Jiao LU Chun hai XU Jin XU Wei min |
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| Institution: | CHEN Wen kai 1,XU Jiao 1,LU Chun hai 2,XU Jin 1,XU Wei min 1 |
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| Abstract: | The optimized geometries of the series of chloromethane were obtained using B3LYP and BLYP calculation of density functional theory with the 6 31G(d) and 6 311G(2d,p) basis sets. The scaled stretching normaol vibrational frequencies of C-H bond and C-Cl bond and corresponding force constants were calculated at B3LYP/6 31G(d) level. The predicted results are in good agreement with experiment. The calculated C-H and C-Cl bond population results showed that the C-H bond population in chloromethane are smaller than those in the unsubstituted compounds and the C-Cl bond population in CH 3Cl is the largest one and C-Cl bond population in the CCl 4 is the smallest one in all substituted hydrocarbon. |
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| Keywords: | density functional theory chloromethane vibrational frequency methane |
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