radis.db.conventions module¶
Tools to convert spectroscopic constants with the conventions of Hubert and Herzberg (ω, Be, α, β, etc.) to Dunham parameters (Ykl)
References
https://en.wikipedia.org/wiki/Dunham_expansion
- dunham2herzberg = {'Y01': (1, 'Be'), 'Y02': (-1, 'De'), 'Y03': (1, 'He'), 'Y04': (1, 'Le'), 'Y10': (1, 'we'), 'Y11': (-1, 'alpha_e'), 'Y12': (-1, 'beta_e'), 'Y20': (-1, 'wexe'), 'Y21': (-1, 'gamma_e'), 'Y30': (1, 'weye'), 'Y40': (1, 'weze')}[source]¶
{Yij: (sign, coeff) } conversion of Dunham spectroscopic coefficients to Herzberg convention
- Type:
dict
- get_convention(coefficients)[source]¶
Returns if we’re using the Herzberg or Dunham convention for spectrosopic coefficients, and returns the associated coefficients.
- Parameters:
coefficients – list
- Returns:
convention (str) – ‘dunham’ or ‘herzberg’
coefficients (dict) – list of coefficient names
- herzberg2dunham = {'Be': (1, 'Y01'), 'De': (-1, 'Y02'), 'He': (1, 'Y03'), 'Le': (1, 'Y04'), 'alpha_e': (-1, 'Y11'), 'beta_e': (-1, 'Y12'), 'gamma_e': (-1, 'Y21'), 'we': (1, 'Y10'), 'wexe': (-1, 'Y20'), 'weye': (1, 'Y30'), 'weze': (1, 'Y40')}[source]¶
{Yij: (sign, coeff) conversion of Herzberg convention to Dunham spectroscopic coefficients
- Type:
dict
- herzberg_coefficients = ['we', 'wexe', 'weye', 'weze', 'weae', 'webe', 'Be', 'De', 'He', 'Le', 'alpha_e', 'beta_e', 'gamma_e', 'delta_e', 'eta_e', 'pi_e'][source]¶
Herzberg coefficients used to calculate rovibrational energies in
Fv()
,Gv()
See also
- Type:
list
- herzberg_coefficients_rot = ['Be', 'De', 'He', 'Le'][source]¶
Herzberg coefficients used to calculate pure rotational energies
- Type:
list