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| F2,Cl2和Br2离解能的不同理论水平的比较计算 |
| Comparative Calculation of Dissociation Energies of F2.Cl2 and Br2 at Different Theoretical Levels |
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| DOI：10.3969/j.issn.1671-5322.2003.02.008 |
| 中文关键词: 卤素 离解能 分子轨道理论 |
| 英文关键词: Halogen Dissociation energy Molecular orbital theory |
| 基金项目: |
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| 中文摘要: |
| 用DFT-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. |
| 英文摘要: |
| The dissociation energies of F2.Cl2 and Br2 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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