Energy Units
| Hartree (2Ry) | eV | cm-1 | kcal/mol | kJ/mol | Kelvin | J | Hz | |
|---|---|---|---|---|---|---|---|---|
| Hartree | 1 | 27.2107 | 219474.63 | 627.503 | 2625.5 | 315777. | 43.60x10^-19 | 6.57966x10^+15 |
| eV | 0.0367502 | 1 | 8065.73 | 23.0609 | 96.4869 | 11604.9 | 1.60210x10^-19 | 2.41804x10^+14 |
| cm^-1 | 4.55633x10^-6 | 1.23981x10^-4 | 1 | 0.00285911 | 0.0119627 | 1.42879 | 1.98630x10^-23 | 2.99793x10^+10 |
| kcal/mol | 0.00159362 | 0.0433634 | 349.757 | 1 | 4.18400 | 503.228 | 6.95x10^-21 | 1.04854x10^+13 |
| kJ/mol | 0.00038088 | 0.01036410 | 83.593 | 0.239001 | 1 | 120.274 | 1.66x10^-21 | 2.50607x10^+12 |
| Kelvin | 0.00000316678 | 0.0000861705 | 0.695028 | 0.00198717 | 0.00831435 | 1 | 1.38054x10^-23 | 2.08364x10^+10 |
| J | 2.294x10^+17 | 6.24181x10^+18 | 5.03445x10^+22 | 1.44x10^+20 | 6.02x10^+20 | 7.24354x10^+22 | 1 | 1.50930x10^+33 |
| Hz | 1.51983x10^-16 | 4.13558x10^-15 | 3.33565x10^-11 | 9.53702x10^-14 | 5.7×10^^-14 | 4.79930x10^-11 | 6.62561x10^-34 | 1 |
Pressure Units
| bar | mmHg | N/m2(pascal) | torr | |
|---|---|---|---|---|
| bar | 1 | 750.0615613 | 10^5 | 750.06167382 |
| mmHg | 0.0013332239 | 1 | 133.32239 | 1.00000015 |
| pascal | 10^-5 | 0.007500615613 | 1 | 0.0075006167382 |
| torr | 0.0013332237 | 0.99999984999 | 133.32237 | 1 |
普朗克常数 $6.62607015×10^{-34} m^2kg/s$
玻尔兹曼常数 $1.380649×10^{-23} m^2kg/s^{2}K^{1}$
阿伏伽德罗常数 $6.02214076×10^{23} /mol$
$1 cal = 4.184 J$
氢原子基态能量 $-13.6 eV = -1 Ry$
对于光子，$E=pc=h\widetilde{k}c$，其中$\widetilde{k}$是波数，单位$cm^{-1}$
对于光子，$E=h\nu$
对于声子，$E=kT$