| 分子轨道成分的计算 |
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| 引用本文： | 卢天,陈飞武.分子轨道成分的计算[J].化学学报,2011,69(20):2393-2406. |
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| 作者姓名： | 卢天 陈飞武 |
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| 作者单位： | (北京科技大学化学与生物工程学院 北京 100083) |
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| 基金项目： | 国家自然科学基金(No.20773011)资助项目 |
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| 摘 要： | 量子化学文献中经常涉及到“分子轨道成分”概念, 然而相应的计算方法却没有普遍得到重视, 甚至存在严重误区. 专门对分子轨道中基函数的成分、原子轨道的成分以及原子的成分这些基本概念和计算方法进行了详细讨论, 通过实例分析比较了不同方法间的差异, 同时指出了计算和分析时需要注意的问题, 给出了在方法选择上的建议.
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| 关 键 词： | 轨道成分 基函数 原子轨道 分子环境中的原子轨道 自然原子轨道 |
Calculation of Molecular Orbital Composition |
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| Lu,Tian Chen,Feiwu.Calculation of Molecular Orbital Composition[J].Acta Chimica Sinica,2011,69(20):2393-2406. |
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| Authors: | Lu Tian Chen Feiwu |
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| Institution: | (School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083) |
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| Abstract: | The concept of the molecular orbital composition is often involved in quantum chemistry litera-tures.However,no enough emphasis has been placed on the corresponding calculation methods,and even there exist some serious misunderstandings.In this article,the basic concepts and calculation methods of composition of basis functions,atomic orbitals and atoms in molecular orbitals are discussed in detail,the differences between various methods are analyzed and compared with examples,meanwhile,the problems in calc... |
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| Keywords: | orbital composition basis function atomic orbital atomic orbitals in molecular environments natural atomic orbital |
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