来自★量子化学软件中文网★,原网页是量化常用单位和换算因子。我感觉原来的不好看,所以重新排版了,留着给自己看。

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。真空介电常数1/(4πε0) = 1。真空光速c = α−1 = 137.036,其中α为精细结构常数。

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 = 15.56893 mDyne/Å
1 a.u. (角动量) = ħ = 1.0545887×10−34 J·s
1 a.u. (力常数) = 15.56893 mDyn/Å
1 a.u. (时间) = 2.4189×10−17 s
1 a.u. (偶极矩) = 2.541746 Debye = 8.478×10−30 C·m
1 a.u. (红外强度) = 974.880100 km/mol

2. 能量换算因子

波数频率能量E能量E能量E分子能量Em分子能量Em温度T
cm−1MHz×10−18 JeVHartreekJ/molkcal/molK
1 cm−112.997925×1041.986447×10−51.239842×10−44.556335×10−61.196266×10−22.85914×10−31.438769
1 MHz3.33564×10−516.626076×10−104.135669×10−91.519830×10−103.990313×10−79.53708×10−84.79922×10−5
1 aJ50341.11.509189×10916.2415060.2293710602.2137143.93257.24292×104
1 eV8065.5412.417988×1080.160217713.674931×10−296.485323.06051.16045×104
1 Hartree219474.631376.579684×1094.35974827.2113812625.500627.5103.15773×105
1 kJ/mol83.59352.506069×1061.660540×10−31.036427×10−23.808798×10−410.239006120.272
1 kcal/mol349.7551.048539×1076.947700×10−34.336411×10−21.593601×10−34.184001503.217
1 K0.6950392.08367×1041.380658×10−58.61738×10−53.16683×10−68.31451×10−31.98722×10−31

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 = 15.56919 mDyne/A × (Bohr^2)
1 erg = 1.439 × 1013 kcal/mol = 6.2415 × 1011 eV = 2.2937 × 1010 Hartree = 5.034 × 1015 cm−1