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3 H2O的单点能计算结果汇总表

物种 电子能/Hartree a 耗时 VIP/eV b VIP实验值/eV VEA/eV H2O -76.4260828/-76.3635496 1.3 s /32.2 s 12.70/12.72 12.6 -2.67/-0.556 H2O+ -75.9593404 /-75.8960019 2.1 s/1 min 7.6 s H2O- -76.3280694 /-76.3430991 1.8 s/1 min 29.7 s