大学化学 >> 2021, Vol. 36 >> Issue (8): 2010036.doi: 10.3866/PKU.DXHX202010036

化学实验 上一篇    下一篇

绝对硬度的量化探究——介绍一个计算化学实验

杨松1, 汤义涵1, 徐嘉伟2, 刘偌曦1, 薛冰1, 张致慧1,*()   

  1. 1 常州大学石油化工学院, 江苏 常州 213164
    2 南京师范大学化学与材料科学学院, 南京 210023
  • 收稿日期:2020-10-19 录用日期:2020-11-23 发布日期:2020-12-21
  • 通讯作者: 张致慧 E-mail:zhangzh@cczu.edu.cn
  • 作者简介:张致慧, Email: zhangzh@cczu.edu.cn
  • 基金资助:
    江苏省研究生教育教学改革课题(JGLX19_131);江苏省高等教育教改研究重中之重课题(2019JSJG011);常州大学教研课题(SHJY201902)

Quantum Chemistry Research on the Absolute Hardness: Introduction to a Computational Chemistry Experiment

Song Yang1, Yihan Tang1, Jiawei Xu2, Ruoxi Liu1, Bing Xue1, Zhihui Zhang1,*()   

  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
  • Received:2020-10-19 Accepted:2020-11-23 Published:2020-12-21
  • Contact: Zhihui Zhang E-mail:zhangzh@cczu.edu.cn

摘要:

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。

关键词: 软硬酸碱, 计算化学实验, 绝对硬度, 密度泛函

Abstract:

The experimental design of quantitative research on the absolute hardness of compounds in Hard and Soft Acid and Base (HSAB) rule using Gaussian software is introduced, which involves geometry optimization and high-level single point energy calculation. Through the experiment, students will grasp basic steps of using quantum chemistry to calculate the absolute hardness, deepen their understanding of the theory of HSAB, and lay the foundation for future research work.

Key words: HSAB, Computational chemistry experiment, Absolute hardness, Density functional theory

MSC2000: 

  • G64