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休克尔分子轨道（HMO）法的现代方法
Modern Approaches to Hückel Molecular Orbital Method in Chemistry |
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| 课程网址: |
http://videolectures.net/preglov_estrada_modern_approaches/
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| 主讲教师: |
Ernesto Estrada
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| 开课单位: |
斯特拉斯克莱德大学
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| 开课时间: |
2018-07-04
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| 课程语种: |
英语
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| 中文简介: |
赫克尔分子轨道（HMO）方法已有85年的历史。石墨烯及其衍生的量子点的发现增加了HMO的使用兴趣。在本次学术讨论会中，我将首先介绍HMO方法的发展历史，HMO方法在化学和物理学中的应用，以及许多杰出科学家对HMO方法发展的开创性贡献。然后，我将重点介绍HMO的最新发展，以解决化学和材料科学中具有重大理论和实践意义的问题。首先，我将发展一种数学方法来说明分子HMO总能量的意义。以类似的方式，我将给出HMO方法的电子密度矩阵的结构解释，并产生新的几何参数来解释共轭分子中键级和键长之间的已知关系。最后，我将集中解释破坏性量子干涉（QI）现象。在这种情况下，我将给出一种数学方法来研究HMO的格林函数，并将展示它与QI和几种现有物理方法的联系。我将用各种各样的例子来说明所有主题，以便于理解所涉及的概念。
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| 课程简介: |
The Hückel Molecular Orbital (HMO) Approach is 85 years old. The discovery of graphene and quantum dots derived from it has increased the interest in the use of HMO. In this colloquium I will start by a historical introduction of the developments of the HMO method, its uses in chemistry and in physics and the seminal contributions to its development by many bright scientists. Then, I will focus of recent developments on HMO to problems of great theoretical and practical relevance in chemistry and material sciences. First, I will develop a mathematical approach to illustrate the meaning of the HMO total energy of a molecule. In a similar way I will give a structural interpretation of the electron-density matrix of the HMO method and produce new geometric parameters that explain the known relation between bond orders and bond lengths in conjugated molecules. Finally, I will concentrate on the explanation of the phenomenon of destructive quantum interference (QI). In this case I will give a mathematical approach to the study of the Green’s function of HMO and will show its connection to QI and several existing physical approaches. I will illustrate all the subjects with a large variety of examples to make easy the understanding of the concepts involved.
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| 关 键 词: |
休克尔规则; 分子轨道; 化学; 现代方法
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| 课程来源: |
视频讲座网
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| 数据采集: |
2020-07-14：csy
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| 最后编审: |
2021-09-20：zyk
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| 阅读次数: |
119
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