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from numpy import array
from ase.thermochemistry import HinderedThermo
vibs = array(
[
3049.060670,
3040.796863,
3001.661338,
2997.961647,
2866.153162,
2750.855460,
1436.792655,
1431.413595,
1415.952186,
1395.726300,
1358.412432,
1335.922737,
1167.009954,
1142.126116,
1013.918680,
803.400098,
783.026031,
310.448278,
136.112935,
112.939853,
103.926392,
77.262869,
60.278004,
25.825447,
]
)
vib_energies = vibs / 8065.54429 # convert to eV from cm^-1
trans_barrier_energy = 0.049313 # eV
rot_barrier_energy = 0.017675 # eV
sitedensity = 1.5e15 # cm^-2
rotationalminima = 6
symmetrynumber = 1
mass = 30.07 # amu
inertia = 73.149 # amu Ang^-2
thermo = HinderedThermo(
vib_energies=vib_energies,
trans_barrier_energy=trans_barrier_energy,
rot_barrier_energy=rot_barrier_energy,
sitedensity=sitedensity,
rotationalminima=rotationalminima,
symmetrynumber=symmetrynumber,
mass=mass,
inertia=inertia,
)
F = thermo.get_helmholtz_energy(temperature=298.15)
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