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')}

{Yij: (sign, coeff) } conversion of Dunham spectroscopic coefficients to Herzberg convention

Type

dict

get_convention(coefficients)

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')}

{Yij: (sign, coeff) conversion of Herberg convention to Dunham spectroscopic coefficients

See also

get_dunham_coefficients(), get_herzberg_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']

Herzberg coefficients used to calculate rovibrational energies in Fv(), Gv()

See also

get_herzberg_coefficients()

Type

list

herzberg_coefficients_rot = ['Be', 'De', 'He', 'Le']

Herzberg coefficients used to calculate pure rotational energies

Type

list

herzberg_coefficients_rovib = ['alpha_e', 'beta_e', 'gamma_e', 'delta_e', 'eta_e', 'pi_e']

Herzberg coefficients used in vibrational-rotational coupling terms for rovibrational energies

Type

list

herzberg_coefficients_vib = ['we', 'wexe', 'weye', 'weze', 'weae', 'webe']

Herzberg coefficients used to calculate pure vibrational energies

Type

list