| 高级量子化学从头计算法研究N2和H2O分子间相互作用 |
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| 引用本文： | 张愚,王一波,孙泽民,田安民.高级量子化学从头计算法研究N2和H2O分子间相互作用[J].高等学校化学学报,2000,21(1):99-104. |
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| 作者姓名： | 张愚 王一波 孙泽民 田安民 |
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| 作者单位： | 1. 贵州大学化学系, 贵阳 550025;
2. 四川大学化学系, 成都 610064 |
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| 基金项目： | 中国科学院资助项目，贵州大学校科研和教改项目，29763001，，， |
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| 摘 要： | 在MP2/6-311++G(3d,3p)电子相关校正水平上,对N2和H2O分子间可能存在的氢键复合物进行全自由度能量梯度优化,发现了一个接近于直线的弱氢键总能量极小结构(1),进一步在高级电子相关校正的MP4SDTQ和CCSD(T)水平,用6-311++G(3d,3p)基组加上(3s3p2d1f)键函数,用MP4和CCSD(T)计算的结构1的结合能分别为-5.061kJ/mol和-4.715kJ/mol.
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| 关 键 词： | 分子间相互作用 N2&hellip H2O 结合能 MP2 MP4 CCSD(T) |
| 收稿时间： | 1998-12-07 |
High Level Ab Initio MO Study on the H2O Interacting with N2 |
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| ZHANG Yu,WANG Yi-Bo,SUN Ze-Min,TIAN An-Min.High Level Ab Initio MO Study on the H2O Interacting with N2[J].Chemical Research In Chinese Universities,2000,21(1):99-104. |
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| Authors: | ZHANG Yu WANG Yi-Bo SUN Ze-Min TIAN An-Min |
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| Institution: | 1. Department of Chemistry, Guizhou University, Guiyang 550025, China;
2. Department of Chemistry, Sichuan University, Chengdu 610064, China |
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| Abstract: | Ab initio molecular orbital calculations including MP2 correlation energy have been employed to optimize the geometries of the H_2O and N_2 complexes by using 6-311++G(3d,3p) basis set. It was found that a stable minimized structure has a nearly linear hydrogen bonded geometry, the binding energy of which was calculated by use of MP2, MP4SDTQ and CCSD(T) methods by using 6-311++G(3d,3p) basis set adding mid-bond function (3s3p2d1f). The calculated binding energy is -5.061 kJ/mol at the MP4SDTQ and -4.715 kJ/mol at the CCSD(T) level. |
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| Keywords: | MP2 MP4 CCSD(T) |
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