def EvJ_uncoupled_vibrating_rotor(v1,
v2,
l2,
v3,
J,
coeff_dict,
gv1=1,
gv2=1,
gv3=1,
remove_ZPE=True):
"""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 :py:data:`~radis.db.conventions.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: float
energy of state in cm-1
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
--------
:py:func:`~radis.levels.energies_co2.EvJ_co2`
"""
coeff_dict = coeff_dict.copy()
coeffs_vib = {"1": {}, "2": {}, "3": {}}
coeffs_rot = {}
# Split coeffs between the different vibration and rotation modes:
for k, v in coeff_dict.items():
if k in herzberg_coefficients_rot:
coeffs_rot[k] = v
elif k[:-1] in herzberg_coefficients_vib:
vib_mode = k[-1]
coeffs_vib[vib_mode][k[:-1]] = v
elif k in herzberg_coefficients_rovib:
raise NotImplementedError(
"Mixed term {0} not implemented for uncoupled rovib model".
format(k))
else:
raise KeyError("Unexpected coefficient: {0}".format(k))
coeffs_vib1 = coeffs_vib["1"]
coeffs_vib2 = coeffs_vib["2"]
coeffs_vib3 = coeffs_vib["3"]
# Get rotational coeffs:
coeffs_rot = {
k: v
for (k, v) in coeff_dict.items() if k in herzberg_coefficients_rot
}
# Energies
G1 = Gv(v1, gv=gv1, **coeffs_vib1)
G2 = Gv(v2, gv=gv2, **coeffs_vib2)
G3 = Gv(v3, gv=gv3, **coeffs_vib3)
G = G1 + G2 + G3
F = Fv(0, J, **coeffs_rot) # Uncoupled model: v dependance ignored
if remove_ZPE:
ZPE = Gv(0, **coeffs_vib1) + Gv(0, gv=2, **coeffs_vib2) + Gv(
0, **coeffs_vib3)
else:
ZPE = 0
return G + F - ZPE # cm-1
def _E_Herzberg(self, v, J, remove_ZPE=True):
# TODO: move in levels.energies as was done for CO2
r"""Calculate rovibrational energy of molecule
.. math::
E(v,J) = G(v) + F(v,J)
Works with Herzberg convention for the spectroscopic coefficients used
in :func:`~radis.levels.dunham.Gv`, :func:`~radis.levels.dunham.Fv` ::
Only works for diatomic molecules. Method should be overwritten on molecule
creation for other molecules
Parameters
----------
v: int
vibrational state
J: int
rotational state
remove_ZPE: boolean
if ``True``, removes energy of v=0,J=0 vibrational level (zero-point-energy)
Default ``True``
Returns
-------
energy of state in cm-1
See Also
--------
:func:`~radis.levels.dunham.Gv`, :func:`~radis.levels.dunham.Fv`
"""
try:
# Get from constants (hardcoded, see reference above)
c = self.rovib_constants
# Vibrational constants
we = c["we"] # mandatory
wexe = c.get("wexe", 0) # optional: 0 is default value
weye = c.get("weye", 0)
weze = c.get("weze", 0)
weae = c.get("weae", 0)
webe = c.get("webe", 0)
# Rotational constants
Be = c["Be"]
De = c.get("De", 0)
alpha_e = c.get("alpha_e", 0)
beta_e = c.get("beta_e", 0)
gamma_e = c.get("gamma_e", 0)
delta_e = c.get("delta_e", 0)
pi_e = c.get("pi_e", 0)
He = c.get("He", 0)
eta_e = c.get("eta_e", 0)
# Energies
# Te = c['Te'] # electronic energy
G = Gv(v, we, wexe, weye, weze, weae, webe) # vibrational energy
F = Fv(
v,
J,
Be,
De,
alpha_e,
beta_e,
gamma_e,
delta_e,
pi_e=pi_e,
He=He,
eta_e=eta_e,
) # rotational energy
if remove_ZPE:
ZPE = Gv(0, we, wexe, weye, weze)
else:
ZPE = 0
E = G + F - ZPE # cm-1
except KeyError as err:
raise KeyError(
"Mandatory spectroscopic constant `{0}` ".format(err.args[0]) +
"not defined for electronic state {0}".format(
self.get_fullname()) +
". Check your ElectronicState definition")
return E