II Fundamental constants, atomic units and conversion factors The physical constants listed in Table Al1.1 are mainly taken from ‘The 1973 Least-Squares Adjustment of the Fundamental Constants’ by E. R. Cohen and B.N. Taylor, in J. Phys. Chem. Ref. Data 2, 663 (1973) and from ‘The 1973 Table of the Fundamental Physical Constants’, by E. R. Cohen, in Atomic Data and Nuclear Data Tables, 18, 587 (1976), where critical discussions of errors may be found. We recall that the quantities 2p and po are related by the formula eoboc? = x? [Al1.1) where c is the velocity of light in vacuum and x is a coefficient depending on the system of units. In the rationalised MKSA (SI) units used in this book one has k=], wo =47x107Hm', = 8.85419 x 10°" Fm! (Al11.2] & = Hoe The Gaussian (mixed) system of units uses electric units of the electrostatic CGS system, and magnetic units of the electromagnetic CGS system. In the Gat system of units one therefore has K=C, &=—, po= 4a (A11.3] The quantum mechanical equations of atomic and molecular physics are considerably simplified if Hartree’s atomic units (a.u.) are used. These units are defined in Table A11.2 We note that since m =e =f = ay = 1 in a.u., while a = 1/137.036 is dimensionless, one has in particular (with « = 1) c= a7lau, = 137.036 au. €0 = 1/4zrin au. Ho = 4n/c? = 47a? in a.u. [A114] We also give in Table A11.3 a few important conversion factors. 669: Table All.1 Fundamental constants Quantity Symbol Value Planck’s constant h 6.62618 x 10 “Js h R= 1.05459 x 10° Js ta Velocity of light in ¢ 2.99792 x 10°ms! vacuum Elementary charge (absolute e value of electron charge) if Permeability of free space Ho 4 x 10-7 Hm = 1.25664 x 10° Hm ! 1 Permittivity of free space &=—> 8.85419 x 10° Fm! a G 6.672 x 10°! N m? kg? a L 1.60219 x 10 "°C Gravitational constant Fine structure constant oe sarong = 729785 * 1 Avogadro’s number Na 6.02205 x 10% mol * Faraday’s constant F=Nse 9.64846 x 10* C mol * Boltzmann’s constant k 1.38066 x 10 7 J Ko! Gas constant R=Nak 8.31441 J mol | K™* 1.66057 * 10°77 kg 9.10953 x 10°*! kg 5.48580 = 10-* a.m.u. | Proton mass 1.67265 x 10-77 kg = 1.007276 a.m.u. Atomic mass unit Electron mass Neutron mass Ma 1,67492 x 10°77 kg = 1.008665 a.m.u. Ratio of proton to M,/m 1836.15, electron mass Electron charge to le|/mm 1.75880 x 10" C kg? mass ratio Compton wavelength of electron Classical radius of electron Bohr radius for atomic hydrogen (with infinite nuclear mass) Non-telativistic jonisation potential of atomic hydrogen for infinite nuclear mass Rydberg’s constant for : me : afin a 1.09737 x 107 m= 2.42631 x 10°? m 2.81794 x 107? m 5.29177 x 107 m 2.17991 x 10 J = 13.6058 eV infinite nuclear mass R) = gc > Garay Rydberg’s constant Ru 1.09678 10” m~* for atomic hydrogen fi 7 Bohr magneton bn = 9.27408 x 104 T* on ft a Nuclear magneton by = a 5.05082 x 10 "JT" Electron magnetic Me 9.28483 x 10-9! moment 1.00116 pn Proton magnetic My 1.41062 x 10 JT ' moment = 2.79285 pr Neutron magnetic Ma 0.96630 x 10 *5T moment “1.91315 wy 670Table AUL.2 Atomic units "Appendix: 11 Quantity Unit Physical significance Value Mass m or me Electron mass 9.10953 x 10° kg Charge e Absolute value of 1.60219 x 10 °C Angular momentum Length a Velocity % = ac Momentum Po = my Time Frequency Energy é ae Wave number electron charge Planck's constant divided by (27) Bohr radius for atomic hydrogen (with infinite nuclear mass) Magnitude of electron velocity in first Bohr orbit Magnitude of electron momentum in first Bohr orbit Time required for electron in first Bohr orbit to travel one Bohr radius Angular frequency of electron in first Bohr orbit (2y/ap) divided by (27) Twice the ionisation potential of atomic hydrogen (with infinite nuclear mass) Twice the Rydberg constant, Le. twice the 1.05459 x 10 “Js 5.29177 x 10 "im 2.18769 x 10*ms ' 1,99288 x 10 “kgms ! 2.41889 x 10 '7s 6.57968 x 10's ' 4.35981 x 10 J = 27.2116 eV 2.19474 x 10’ m ! wave number corresponding, to the ionisation potential of atomic hydrogen (with infinite nuclear mass) 671Appendix IT Table ALL.3 Conversion factors 1 A (angstrm) = 0.1 nm = 10 m= 10 Fem 1 fim (femtometer or Fermi) = 10° nm = 10° m AGn A) x # Gn em 10* (from Av = 1) ag = 5.29177 X 10m = 0.529177 A az = 2.80028 x 10 *! m* ra} = 8.79735 x 10 1Hz=1s"! 1 electron mass (m,) = 0.511003 MeV/c? 1 proton mass (M,) = 938.280 MeV /c* Damu, = bMizg = 1.66057 x 10°? kg = 931.502 MeV/c? 1 J = 107 erg = 0.239 cal = 6.24146 x 10'* eV, Leal = 4.184 J = 2.611 x 10'%eV 1 eV = 1.60219 x 10° J = 1.60219 x 10°" org 1 MeV = 1.60219 x 10°! J = 1.60219 x 107% erg 1 eV corresponds to: ‘a frequency of 2.41797 x 104 Hz (from E = hv) a wavelength of 1.23985 x 10° ®m = 12398.5 A (from E = hte/A) awave number of 8.06548 x 10° m”) = 8065.48 cm" (from E = he) a temperature of 1.16045 10" K (from & = kT) Lem! corresponds to an energy of 1.23985 x 10-*eV a frequency of 2.99792 x 10" Hz 1 atomic unit of energy = 27.2116 eV corresponds to a frequency of 6.57968 x 10'° Hz wavelength of 4.55633 x 10~* m ~ 455.633 A a wave number of 2.19475 x 10” m~! = 219475 cm ' a temperature of 3.15777 x 10° K La.m.u. corresponds to an energy of 931.502 MeV = 1.49244 x 101° AT = 8.61735 x 10 eVat T= 1K he = 1.23985 x 10° eV x m= 12398.5 eV x A fc = 1.97329 x 10-7 eV x m = 1973.29 eV x A AE (in eV) x At (ns) = 6.58218 x 107!°eV x s (from ABAr = A) 672