| 戊烯自由基阳离子的密度泛函理论研究 |
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| 引用本文： | 赵彦英,刘亚军,郑世钧,黄明宝,孟令鹏.戊烯自由基阳离子的密度泛函理论研究[J].物理化学学报,2002,18(12):1081-1086. |
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| 作者姓名： | 赵彦英 刘亚军 郑世钧 黄明宝 孟令鹏 |
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| 作者单位： | Research Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091;1.Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing 100039 |
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| 基金项目： | 国家自然科学基金(20173056)~，河北省自然科学基金(201098)资助项目~ |
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| 摘 要： | 使用密度泛函理论B3LYP方法和6-31G(d,p)、6-31＋G(d,p)、6-311G(d,p)及6-311＋G(d,p)基组，分别对2-C5H10＋和1-C5H10＋的各种构象进行了几何构型优化，并用B3LYP/6-311G(d,p)进行了频率分析计算.计算预言1-C5H10＋具有非平面构型，与以往报导的从头算计算结论相反.在两个自由基阳离子的各种构象的B3LYP几何构型上，进行了B3LYP和UMP2(full)方法的超精细偶合常数计算，得到了比以往更好的结果.
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| 关 键 词： | 戊烯自由基阳离子 密度泛函理论 超精细结构 |
| 收稿时间： | 2002-03-19 |
| 修稿时间： | 2002-06-13 |
DFT Study of the Pentene Radical Cations:Molecular and Hyperfine Structures |
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| Zhao Yan,Ying Liu Ya,Jun Zheng Shi,Jun Huang Ming,Bao Meng Ling,Peng.DFT Study of the Pentene Radical Cations:Molecular and Hyperfine Structures[J].Acta Physico-Chimica Sinica,2002,18(12):1081-1086. |
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| Authors: | Zhao Yan Ying Liu Ya Jun Zheng Shi Jun Huang Ming Bao Meng Ling Peng |
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| Institution: | Research Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091;1.Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing 100039 |
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| Abstract: | The density function theory(DFT) B3LYP study on the and radical cations has been carried out. The molecular geometries for various conformations of the two cations were optimized at the B3LYP/6 31G(d,p), B3LYP/6 31+G(d,p), B3LYP/6 311G(d,p), and B3LYP/6 311+G(d,p) levels,and the frequency analysis calculations were performed at the B3LYP/6 311G(d,p) level. The ion was predicted to have a nonplanar structure, which is in contrast to the previous conclusions based on ab initio calculations. Based on the B3LYP/6 311G(d,p) geometries, the proton isotropic hyperfine coupling constants( HFCCs) were calculated at the B3LYP/6 311G(d,p) and MP2(full)/6 311G(d,p) levels. The calculated HFCCs resultsare in good agreement with experiment and more accurate than the previous theoretical results. |
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| Keywords: | Pentene radical cations DFT B3LYP Hyperfine structures |
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