| 甲烷水合物(H_2O)_(20)…CH_4稳定性的量子化学研究 |
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| 引用本文： | 朱守香,孙涛,王一波.甲烷水合物(H_2O)_(20)…CH_4稳定性的量子化学研究[J].贵州科学,2010,28(1):26-31. |
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| 作者姓名： | 朱守香 孙涛 王一波 |
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| 作者单位： | 贵州大学化学与化工学院贵州省高性能计算化学重点实验室,贵阳,550025 |
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| 基金项目： | 国家自然科学基金，贵州省科研条件特助经费项目 |
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| 摘 要： | 采用密度泛函理论PBE方法和二级微扰(MP2)理论,对甲烷水合物(H2O)20…CH4两种不同构型512(H2O)20…CH4和435663(H2O)20…CH4进行了理论研究。在PBE/6-31++G(d,p)水平下进行结构优化,得到了它们的平衡稳定结构;在MP2/aug-cc-pVTZ水平下,结合基函数重叠误差(BSSE)完全均衡校正法,对其复合物进行能量计算。通过计算得出:512(H2O)20…CH4和435663(H2O)20…CH4的结合能分别为-4.75 kcal/mol和-4.44 kcal/mol,大约是相同水平下单一H2O…CH4结合能的8~9倍;512(H2O)20…CH4构型较435663(H2O)20…CH4稳定。
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| 关 键 词： | 可燃冰 MP2 密度泛函理论 相互作用能 |
Quantum Chemistry Studies on the Stability of Methane Hydrate (H2O)20…CH4 |
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| ZHU Shou-Xiang,SUN Tao,WANG Yi-Bo.Quantum Chemistry Studies on the Stability of Methane Hydrate (H2O)20…CH4[J].Guizhou Science,2010,28(1):26-31. |
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| Authors: | ZHU Shou-Xiang SUN Tao WANG Yi-Bo |
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| Institution: | ( Department of Chemistry and Chemical Engineering, Guizhou University. Key Laboratory of Guizhou High Performance Computational Chemistry, Guiyang, Guizhou 550025) |
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| Abstract: | We performed theoretical studies on the methane hydrate units using density functional methods of Perdew - Burke - Ernzerhof （PBE） and the ab initio method of Second - order Mφller - Plesset （MP2） theory, and adopted PBE combined with 6 -31 ＋ ＋ G（d,p） basis to optimize the two structures in order to obtain their stable structures. Then, we calculated the binding energies at MP2/aug - cc - pVTZ level combined with BSSE correction using CP method. The calculating results showed the interactions in methane hydrate units are strong, which ranged from -4.44 to -4.75 kcal/mol, about 8 -9 times stronger than the binding energy （ -0.53 kcal/mol） between a single H2O and CH4. |
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| Keywords: | MP2 |
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