| ArHF和ArFH异构体系的理论研究 |
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| 引用本文： | 司维江.ArHF和ArFH异构体系的理论研究[J].淄博学院学报(自然科学与工程版),2001,3(4):77-79. |
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| 作者姓名： | 司维江 |
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| 作者单位： | 山东理工大学，山东淄博255013 |
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| 摘 要： | 应用RHF/6-311 G（d）、MP2/6-311 G（d）量子化学理论计算方法，对ArHF和ArFH异构体系进行了理论探讨，结果表明在OK时，ArHF分子比ArFH分子稳定；MP2（full）/6-311 G(d) 计算得到的ArHF和ArFH体系的电子相关能相差不大，并且发现此类范德华分子络合物的电子相关能可以从其组成的Ar原子和HF分子的电子相关能之和来近似计算。
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| 关 键 词： | ArHF ArFH 稳定性 电子相关能 量子化学计算 异构体系 范德华分子络合物 |
Theoretical Study on Isomerous Systems of ArHF and ArFH |
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| SI Wei,jiang.Theoretical Study on Isomerous Systems of ArHF and ArFH[J].Journal of Zibo University(Natural Sciences and Engineering),2001,3(4):77-79. |
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| Authors: | SI Wei jiang |
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| Abstract: | Using RHF/6-311 G(d),MP2/6-311 G(d) calculation methods of Quantum Chemistry,we studied the isomerous system of ArHF and ArFH .The calculation result shows that ArHF system is more stable than ArFH system .And the electron correlation energy of ArHF and ArFH calculated by MP2(full)/6-311 G(d) method differ very little.It is also found that the correlation energy of this kind of Van Der Waals complexes can be calculated by summarizing the correlation energy of its compounds Ar and HF molecule . |
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| Keywords: | ArHF ArFH stability electron correlation energy |
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