Reference.Variables.atomic

Variable "atomic" in MATLAB/Octave version of WavePacket

This global, structured(!) variable contains a large number of conversion factors to be used to convert physical quantities between SI (and related) units and atomic units, frequently used in atomic/molecular physics. Because internally all our Matlab/Octave functions are assuming atomic units throughout, these conversions can only be used in pre-processing of input data (typically in the initialization function qm_init) or in post-processing of output data.

Example: The conversion factor for energies between atomic units of energy (Hartree) and eV (ElectronVolt) can be found in atomic.E.eV. Its value is 27. 2114.

The values of the conversion factors, as given in the table below, are set in our Matlab/Octave function qm_setup. They are based on the most precise available data of some natural constants, see also our Wiki page on their definition.

abbrev.	quantity	available SI (or related) units
m	mass	kg, g, u(=g/mol=Dalton)
l	length	m, nm, pm, Å
E	energy	J, J/mol, kJ/mol, cal/mol, kcal/mol, eV, meV, μeV
T	temperature	K, mK, μK
w	wavenumber	1/m, 1/cm
t	time	s, ms, μs, ns, ps, fs, as
o	(angular) frequency	Hz, kHz, MHz, GHz, THz, PHz
d	el. dipole	Cm, D(=Debye)
p	el. polarizability	to be done
F	el. field	V/m, MV/m, GV/m, MV/cm, GV/cm, V/Å
I	intensity	W/m², W/cm² , kW/cm² , MW/cm², GW/cm², TW/cm², PW/cm²

In addition, in field "atomic.mass" you'll find values of masses of electron, proton, neutron, as well as the masses of the most important atom types, partly also for their different isotopes.