Citation: Song Yang, Yihan Tang, Jiawei Xu, Ruoxi Liu, Bing Xue, Zhihui Zhang. 绝对硬度的量化探究——介绍一个计算化学实验[J]. University Chemistry, ;2021, 36(8): 201003. doi: 10.3866/PKU.DXHX202010036 shu

绝对硬度的量化探究——介绍一个计算化学实验

Song Yang ¹ ,
Yihan Tang ¹ ,
Jiawei Xu ² ,
Ruoxi Liu ¹ ,
Bing Xue ¹ ,
Zhihui Zhang ^1,,

1.
School of Petrochemical Engineering, Changzhou University, Changzhou 213164, Jiangsu Province, China;
2.
School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China

Corresponding author: Zhihui Zhang, zhangzh@cczu.edu.cn
Received Date: 19 October 2020

介绍了利用Gaussian软件定量研究软硬酸碱中化合物硬度的实验设计，涉及化合物的构型优化和高精度单点能计算。旨在通过本实验，学生能够初步掌握运用量子化学计算绝对硬度的基本步骤，加深对软硬酸碱理论的理解，为今后从事相关科研工作打下基础。
- HSAB,
- Computational chemistry experiment,
- Absolute hardness,
- Density functional theory
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