绝对硬度的量化探究——介绍一个计算化学实验
杨松, 汤义涵, 徐嘉伟, 刘偌曦, 薛冰, 张致慧
Quantum Chemistry Research on the Absolute Hardness: Introduction to a Computational Chemistry Experiment
Song Yang, Yihan Tang, Jiawei Xu, Ruoxi Liu, Bing Xue, Zhihui Zhang
表4
化学硬度计算汇总表
物种
η
(理论计算值)/eV
η
[
17
]
(实验测量值)/eV
H
2
O
7.68/6.40
6.34
CN
-
7.21/4.48
3.01
CH
3
O
-
4.86/2.67
4.83