图 书 馆
Hückel分子轨道化学方法的现代方法Modern Approaches to Hückel Molecular Orbital Method in Chemistry |
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| 课程网址: | http://videolectures.net/preglov_estrada_modern_approaches/ |
| 主讲教师: | Ernesto Estrada |
| 开课单位: | 斯特拉斯克莱德大学 |
| 开课时间: | 2018-07-04 |
| 课程语种: | 英语 |
| 中文简介: |  Hückel分子轨道（HMO）方法已有85年历史。石墨烯和由其衍生的量子点的发现增加了对使用HMO的兴趣。在本次座谈会上，我将首先对HMO方法的发展，其在化学和物理学中的应用以及许多聪明的科学家对其发展的开创性贡献进行历史性介绍。然后，我将把关于HMO的最新进展聚焦于化学和材料科学中具有重大理论和实践意义的问题。首先，我将开发一种数学方法来说明分子HMO总能量的含义。我将以类似的方式对HMO方法的电子密度矩阵进行结构解释，并产生新的几何参数，这些参数解释共轭分子中键序与键长之间的已知关系。最后，我将集中讨论破坏性量子干扰（QI）现象。在这种情况下，我将提供一种数学方法来研究HMO Green的功能，并将显示其与QI和几种现有物理方法的联系。我将通过各种各样的示例来说明所有主题，以简化对所涉及概念的理解。 |
| 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. |
| 关 键 词: | 分子轨道; 破坏性量子干扰; 电子密度矩阵 |
| 课程来源: | 视频讲座网 |
| 数据采集: | 2020-12-14：cjy |
| 最后编审: | 2020-12-14：cjy |
| 阅读次数: | 27 |