量化常用单位和换算因子
1. 原子单位
原子单位(a.u.)定义为:电子质量me = 电子电荷e = Bohr半径 a0 = 1
在该单位制中,Planck常数h = 2π,于是ħ = 1。
原子单位与国际单位的关系为:
1 a.u.(长度)= a0 = 4πε0ħ2/(mee2) = 0.5291772083×10-10 m = 0.5291772083 Å
1 a.u.(质量)= me = 9.109534×10-31 Kg,[另:1 a.m.u.(质量)= 1822 a.u.]
1 a.u.(电荷)= e =1.6021892×10-19 C
1 a.u.(能量)= 1 Hartree = mee4/((4πε0)2ħ2) = 27.2114 eV
1 a.u.(角动量)= ħ = 1.0545887×10-34 J·s
1 a.u.(力常数)= 1.5569×106 dyn/cm
1 a.u.(时间)= 2.4189×10-17 s
1 a.u.(偶极矩)= 2.542 Debye = 8.478×10-30 C·m
2. 能量换算因子
|
|
波数 |
频率 |
能量E |
分子能量Em |
温度T |
|
cm-1 |
MHz |
×10-18J |
eV |
Hartree |
kJ/mol |
kcal/mol |
K |
|
1 cm-1 |
1 |
2.997925×104 |
1.986447×10-5 |
1.239842×10-4 |
4.556335×10-6 |
1.196266×10-2 |
2.85914×10-3 |
1.438769 |
1 MHz |
3.33564×10-5 |
1 |
6.626076×10-10 |
4.135669×10-9 |
1.519830×10-10 |
3.990313×10-7 |
9.53708×10-8 |
4.79922×10-5 |
1 aJ |
50341.1 |
1.509189×109 |
1 |
6.241506 |
0.2293710 |
602.2137 |
143.9325 |
7.24292×104 |
1 eV |
8065.541 |
2.417988×108 |
0.1602177 |
1 |
3.674931×10-2 |
96.4853 |
23.0605 |
1.16045×104 |
1 Hartree |
219474.63137 |
6.579684×109 |
4.359748 |
27.21138 |
1 |
2625.500 |
627.510 |
3.15773×105 |
1 kJ/mol |
83.5935 |
2.506069×106 |
1.660540×10-3 |
1.036427×10-2 |
3.808798×10-4 |
1 |
0.239006 |
120.272 |
1 kcal/mol |
349.755 |
1.048539×107 |
6.947700×10-3 |
4.336411×10-2 |
1.593601×10-3 |
4.18400 |
1 |
503.217 |
1 K |
0.695039 |
2.08367×104 |
1.380658×10-5 |
8.61738×10-5 |
3.16683×10-6 |
8.31451×10-3 |
1.98722×10-3 |
1 |
| |
其它能量换算因子:1 kcal/mol = 6.948×10-14 erg
1 eV = 1.602×10-12 erg
1 Hartree = 4.36×10-11 erg = 2 Rydberg
1 erg = 1.439×1013 kcal/mol = 6.2415×1011 eV = 2.2937×1010 Hartree = 5.034×1015 cm-1
搜索更多相关主题的帖子:
阅读(5388) | 评论(0) | 转发(0) |