def setUp(self):
unittest.TestCase.setUp(self)
self.rot_He = rot.RigidRotor(symmetrynumber=1,
geometry='monatomic',
rot_temperatures=[0.])
self.rot_CO2 = rot.RigidRotor(symmetrynumber=2,
geometry='linear',
rot_temperatures=[0.561])
self.rot_H2O = rot.RigidRotor(symmetrynumber=2,
geometry='nonlinear',
rot_temperatures=[40.1, 20.9, 13.4])
self.T = 300 # K
self.rot_CO2_dict = {
'class': "<class 'pmutt.statmech.rot.RigidRotor'>",
'symmetrynumber': 2,
'geometry': 'linear',
'rot_temperatures': [0.561],
}
'''Vibrational'''
butane_vib = vib.HarmonicVib(vib_wavenumbers=[3054.622862, 3047.573455, 3037.53448,
3030.21322, 3029.947329, 2995.758708,
2970.12166, 2968.142985, 2951.122942,
2871.560685, 1491.354921, 1456.480829,
1455.224163, 1429.084081, 1423.153673,
1364.456094, 1349.778994, 1321.137752,
1297.412109, 1276.969173, 1267.783512,
1150.401492, 1027.841298, 1018.203753,
945.310074, 929.15992, 911.661049,
808.685354, 730.986587, 475.287654,
339.164649, 264.682213, 244.584138,
219.956713, 115.923768, 35.56194])
'''Rotational'''
butane_rot = rot.RigidRotor(symmetrynumber=2, atoms=butane_atoms)
'''Electronic'''
butane_elec = elec.GroundStateElec(potentialenergy=-73.7051, spin=0)
'''StatMech Initialization'''
butane_statmech = StatMech(name='butane',
trans_model=butane_trans,
vib_model=butane_vib,
rot_model=butane_rot,
elec_model=butane_elec)
H_statmech = butane_statmech.get_H(T=298., units='kJ/mol')
S_statmech = butane_statmech.get_S(T=298., units='J/mol/K')
print('H_butane(T=298) = {:.1f} kJ/mol'.format(H_statmech))
print('S_butane(T=298) = {:.2f} J/mol/K'.format(S_statmech))
# <a id='section_5_2'></a>
# ## 5.2. Initializing StatMech modes individually
# In[5]:
from ase.build import molecule
from pmutt.statmech import StatMech, trans, vib, rot, elec
H2_atoms = molecule('H2')
'''Translational'''
H2_trans = trans.FreeTrans(n_degrees=3, atoms=H2_atoms)
'''Vibrational'''
H2_vib = vib.HarmonicVib(vib_wavenumbers=[4342.]) # vib_wavenumbers in cm-1
'''Rotational'''
H2_rot = rot.RigidRotor(symmetrynumber=2, atoms=H2_atoms)
'''Electronic'''
H2_elec = elec.GroundStateElec(potentialenergy=-6.77,
spin=0) # potentialenergy in eV
'''StatMech Initialization'''
H2_statmech = StatMech(name='H2',
trans_model=H2_trans,
vib_model=H2_vib,
rot_model=H2_rot,
elec_model=H2_elec)
'''Calculate thermodynamic properties'''
H_statmech = H2_statmech.get_H(T=298., units='kJ/mol')
S_statmech = H2_statmech.get_S(T=298., units='J/mol/K')
print('H_H2(T=298 K) = {:.1f} kJ/mol'.format(H_statmech))
print('S_H2(T=298 K) = {:.2f} J/mol/K'.format(S_statmech))