Original review of quantum chemistry and 3D modeling of artificial intelligence

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Article 13. Original review of quantum chemistry and 3D modeling of artificial intelligence

Author: Liu Huan (1983-), Master of Science (First Class Honours), The University of Auckland.

Key features:

In this paper, the basic theoretical knowledge related to quantum chemistry is fully summarized and reviewed, including atomic and molecular chemistry bond, the relationship between the strength of chemical bond and structural chemistry stability, the definition of thermo-chemistry and chemical bond energy, three representative methods to compute chemistry bond energy, including molecular orbital (ab initio) algorithm, density functional theory (DFT) algorithm, layered ONIOM (our own n-layered integrated molecular orbital and molecular mechanics), and electron cloud orbital theory. On the basis of full review, this paper combines the application of 3D simulation technology on chemical bond, chemical thermal bond energy and chemical reaction rate, which is designed by my previous article [1], to further discuss the application of three representative calculation methods of chemical bond energy reviewed above on this 3D simulation technology.

本文首先对量子化学相关基础理论知识进行充分总结、回顾，其中主要包括原子与分子化学键、化学键强弱与化学结构稳定性相互关系、热力化学与化学键能定义、三种代表性的计算化学键能主要方法（包括分子轨道从头算法、密度泛函算法、分层的ONIOM）、电子云轨道理论。在充分综述基础上，本文结合本人之前设计的3D模拟技术对化学键、化学热力键能和化学反应速率的应用[1]，进一步探讨了以上回顾的三种代表性化学键能计算方法在此3D模拟技术中的应用。

References:

[1]. Liu Huan. (2021). Ancient Chinese Eight Diagrams and Application on Chemistry Reaction Rate. Journal of Environment and Health Science (ISSN 2314-1628), 2021(02). https://doi.org/10.58473/JQPMC0010

[2]. 李鸿志. 量子化学与人工智能计算在分子键能中的应用. 吉林人民出版社. ISBN：9787206098956.

An original review essay is coming as the third study plan in this year (not less than 12 000 words in English)......