| F2,Cl2和Br2离解能的不同理论水平的比较计算 |
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| 引用本文： | 何建玲.F2,Cl2和Br2离解能的不同理论水平的比较计算[J].盐城工学院学报(自然科学版),2003,16(2):30-33. |
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| 作者姓名： | 何建玲 |
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| 作者单位： | 盐城工学院,化学工程系,江苏,盐城,224003 |
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| 摘 要： | 用DET—B3lyp、MP2、CCSD和CCSD(T)方法，分别在Lanl2dz、6—311G(d)、6—311(2d)和6—311(2df)基组下优化计算了F2、Cl2和Br2的离解能。对基组较小、精度较低的方法作大基组下的单点能校正计算。通过与实验值比较揭示了计算准确度与计算方法和基组的关系。
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| 关 键 词： | 卤素分子 离解能 分子轨道理论 氟 氯 溴 比较计算 DET－B3lyp方法 MP2方法 CCSD（T）方法 |
| 文章编号： | 1671-5322(2003)02-0030-04 |
| 修稿时间： | 2003年4月4日 |
Comparative Calculation of Dissociation Energies of F2.Cl2 and Br2 at Different Theoretical Levels |
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| HE Jian-ling.Comparative Calculation of Dissociation Energies of F2.Cl2 and Br2 at Different Theoretical Levels[J].Journal of Yancheng Institute of Technology(Natural Science Edition),2003,16(2):30-33. |
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| Authors: | HE Jian-ling |
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| Institution: | Department of Chemical Engineering of Yancheng Institute of Technology,Jiangsu Yancheng 224003,China |
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| Abstract: | The dissociation energies of F_2 .Cl_2 and Br_2 have been calculated by using DFT-B3Lyp and MP2 and CCSD and CCSD(T) methods at Lanl2dz 6-311G(d) 6-311(2d) and 6-311(2df) levels. The correction calculations of single-point energies with larger basis sets have been done for the results with lower levels. The relative accuracies of various methods have been found by comparison of calculated results with experimental values for dissociation energies. |
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| Keywords: | Halogen Dissociation energy Molecular orbital theory |
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