绝对硬度的量化探究——介绍一个计算化学实验

doi:10.3866/PKU.DXHX202010036

Abstract

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

Song Yang, Yihan Tang, Jiawei Xu, Ruoxi Liu, Bing Xue, Zhihui Zhang. Quantum Chemistry Research on the Absolute Hardness: Introduction to a Computational Chemistry Experiment[J].University Chemistry, 2021, 36(8): 2010036.

Figures/Tables 4

References 17

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内容	注释
%chk=G: \water.chk	chk文件的存储位置
# hf/3-21g geom=connectivity	关键词行，采用默认的HF/3-31G级别进行计算
Title Card Required	标题行，可修改。
0 1	电荷与自旋多重度
O 0.00000000 0.00000000 -0.11081188	元素符号与笛卡尔坐标
H 0.00000000 -0.78397589 0.44324751
H -0.00000000 0.78397589 0.44324751
1 2 1.0 3 1.0	几何连接关系与geom=connectivity对应
2
3

内容	注释
%nproc=6	使用6个核心并行计算
%mem=8GB	使用8 GB内存进行计算
%chk=G: \H2O.chk	chk文件的存储位置
#p opt freq M062X/def2TZVP	使用#p可以在计算时输出更多信息注意计算级别的输入形式不含“-”号
H2O opt job	标题行，可修改。
0 1	电荷与自旋多重度
O 0.00000000 0.00000000 -0.11081188	元素符号与笛卡尔坐标
H 0.00000000 -0.78397589 0.44324751
H -0.00000000 0.78397589 0.44324751

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

物种	η (理论计算值)/eV	η ^[17] (实验测量值)/eV
H₂O	7.68/6.40	6.34
CN^-	7.21/4.48	3.01
CH₃O^-	4.86/2.67	4.83

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

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