常数和转换
Constant
| constant |
value |
| h (Planck’s constant) |
6.6260755*10-34 J s |
| kB (Boltzman’s constant) |
1.380658*10-23 J K-1 |
| NA (Avogadro’s number) |
6.0221367*1023 mol-1 |
| c (speed of light) |
2.99792458*1010 cm s-1 |
| ao (Bohr radius) |
5.29177249*10-11 m |
| e (charge of electron) |
1.60217733*10-19 Coul |
Unit Conversion
| unit |
conversion factor |
| 1 Debye |
3.336*10-30 Coul m |
| 1 eV |
1.60217733*10-19 J |
| 1 Hartree |
4.3597482*10-18 J |
| 1 Hartree |
627.509 kcal mol-1 |
| 1 Hartree |
27.2116 eV |
| 1 kcal mol-1 |
4.184 J mol-1 |
| 1 Electron volt |
23.06035 kcal mol-1 |
| 1 Bohr |
0.529177249 Angstroms |
| ZPVE (Hartree) |
2.27817*10-6 * vib. wavenumber (cm-1) |
| vibrational temperatur Tv (K) |
1.43877 * vib. wavenumber (cm-1) |
Energy conversion
| 1 unit = |
hartree |
kJ mol-1 |
kcal mol-1 |
eV |
cm-1 |
| hartree |
1 |
2625.50 |
627.51 |
27.212 |
2.1947x105 |
| kJ mol-1 |
3.8088x10-4 |
1 |
0.23901 |
1.0364x10-2 |
83.593 |
| kcal mol-1 |
1.5936x10-3 |
4.1840 |
1 |
4.3363x10-2 |
349.75 |
| eV |
3.6749x10-2 |
96.485 |
23.061 |
1 |
8065.5 |
| cm-1 |
4.5563x10-6 |
1.1963x10-2 |
2.8591x10-3 |
1.2398x10-4 |
1 |