radis.levels.vibrating_rotor module

Created on Tue Jul 18 17:59:45 2017.

@author: erwan

Rovibrational Energy for Vibrating Rotor

Ex: used for CO2 X(1Σ+) state

References

EvJ_uncoupled_vibrating_rotor(v1, v2, l2, v3, J, coeff_dict, gv1=1, gv2=1, gv3=1, remove_ZPE=True)[source]

Rovibrational energy of an uncoupled vibrating rotor.

Parameters:

  • v1 (int) – vibrational state

  • v2 (int) – vibrational state

  • l2 (int) – vibrational state

  • v3 (int) – vibrational state

  • J (int) – rotational state

  • coeff_dict (dict) – dictionary of herzberg_coefficients, which can be numbered for the different vibration modes. Example:

    {'we1': 1333.93,
 'we2': 667.47,
 'we3': 2349.16,
 'wexe1': 2.93,
 'wexe2': -0.38,
 'wexe3': 12.47,
 'Be': 0.39022,
 'De': 1.333e-07,
 'He': 9e-15}

  • gv1, gv2, gv3 (int) –

    degeneracies of each vibrational mode. Default 1, 1, 1:

    1,2,1 for CO2

  • remove_ZPE (boolean) – if True, removes energy of ground state vibrational level (zero-point-energy)

Returns:

E – energy of state in cm-1

Return type:

float

References

Klarenaar et al, “Time evolution of vibrational temperatures in a CO 2 glow discharge measured with infrared absorption spectroscopy”, doi 10.1088/1361-6595/aa902e, and the references there in.

See also

EvJ_co2()

EvJah_uncoupled_vibrating_rotor(v1, v2, l2, v3, J, coeff_dict, remove_ZPE=True)[source]

Return rovibrationalenergies for nu_1, nu_2, nu_3 vibrational modes Each energy is a tuple (E_harmonic, E_nonharmonic) to be used for instance in a Treanor distribution.

Defined for CO2 only. See: Klarenaar et al. [1]

Energy of CO2 X(1Σg+) state with an independent harmonic oscillator approximation (CO2-626 = first isotope)

Note that this is less accurate than using CDSD energies in the (p, J, c, n) general denomination

Parameters:

  • v1 (int) – vibrational state

  • v2 (int) – vibrational state

  • l2 (int) – vibrational state

  • v3 (int) – vibrational state

  • J (int) – rotational state

  • remove_ZPE (boolean) – if True, removes energy of ground state vibrational level (zero-point-energy)

Returns:

E – energy of state in cm-1

Return type:

float

References