原子単位系 - mog

○エネルギーの単位

1 [hartree] = 27.2116 [eV] = 4.36 * 10^(-18) [J] = 627.509 [kcal/mol] = 2625.49962 [kJ/mol] = 2.0 [Ry]

1 [kcal/mol] = 4.184 [kJ/mol]

1 [eV] = 0.0367490 [a.u.] = 1.60217646 * 10^(-19) [J] = 23.06036 [kcal/mol] = 96.48455 [kJ/mol]

1 [J] = 0.229 * 10^(18) [a.u.] = 6.241510 * 10^(18) [eV]

1 [Ry] = 2.17987 * 10^(-18) [J] = 13.60568 [eV] = 0.5 [hartree]

○長さの単位

1 [a.u.] = 0.529177 [A]

1 [A] = 1.8897269 [a.u.]

○その他

真空中の光速 c = 2.99792458 * 10^(8) [m/s]

プランク定数 h = 6.6260755 * 10^(-34) [J・s]
= 4.13566733 * 10^(-15) [eV s]

電子の電荷 e = 1.60217733 * 10^(-19) [C]

電子の質量 m_e = 9.1093897 * 10^(-31) [kg]

陽子の質量 m_p = 1.6726231 * 10^(-27) [kg]

中性子の質量 m_n = 1.6749286 * 10^(-27) [kg]

アボガドロ数 N_a = 6.0221367 * 10^(23) [mol]

ボルツマン定数 k_b = 1.380658 * 10^(-23) [J/K]

気体定数 R = 8.3144621(75) [J/mol/K] = 0.0083144621(75) [kJ/mol/K]