| 通过波函数单元探索化学键:DVMS方法 |
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| 引用本文： | 刘禹,李永乐,任伟. 通过波函数单元探索化学键:DVMS方法[J]. 上海大学学报(自然科学版), 2021, 27(5): 815-832. DOI: 10.12066/j.issn.1007-2861.2311 |
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| 作者姓名： | 刘禹 李永乐 任伟 |
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| 作者单位： | 上海大学理学院量子与分子结构国际研究中心,上海200444 |
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| 基金项目： | 中国博士后科学基金面上资助项目(2020M681258);博士后国际交流计划引进项目(YJ20200327) |
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| 摘 要： | 化学键的探索是物理化学研究的核心问题之一.现代量子力学的发展大多以分子轨道理论(molecular orbital,MO)和价键理论(valence bond,VB)米描述化学键,但是这2种理论对于化学键中关键的电子描述大不相同.从探究化学键历史的角度出发,简要回顾关于化学键的理论,重点介绍所构建的动态Voronoi ...
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| 关 键 词： | 化学键 电子结构分子轨道 价键理论 |
| 收稿时间： | 2021-04-15 |
Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm |
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| LIU Yu,LI Yongle,REN Wei. Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm[J]. Journal of Shanghai University(Natural Science), 2021, 27(5): 815-832. DOI: 10.12066/j.issn.1007-2861.2311 |
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| Authors: | LIU Yu LI Yongle REN Wei |
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| Affiliation: | International Center for Quantum and Molecular Structures, College of Sciences, Shanghai University, Shanghai 200444, China |
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| Abstract: | The interpretation of chemical bonds is central to discussions in the physical and chemical sciences. Using quantum mechanics, the molecular orbitals (MOs) theory and valence bond (VB) theory are two of the most commonly applied theories to describe chemical bonds, despite their differences in describing certain electronic structures. In this article, first the history of the study of chemical bonds is reviewed, and thereafter it is focused on that of introducing a new algorithm, dynamic Voronoi Metropolis sampling (DVMS), which has been developed by our group. The research will be reviewed on chemical bonds studied by DVMS over the past few years and its potential applications are also discussed. |
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| Keywords: | chemical bond electronic structure molecular orbital (MO) valence bond (VB) theory |
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