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Correct missing factor of pi in Z and alpha
This was confirmed against the spreadsheet Z and Z*alpha values from Ahren's 2020 paper.
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src/automol/etrans/_fxn.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -11,9 +11,11 @@ def troe_lj_collision_frequency(eps, sig, red_mass, temp):
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""" Collision Frequency formula from Troe that uses
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Lennard-Jones epsilons and sigma parameters
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Z = sqrt( (8*kB*T)/(pi*mu) ) * sig^2 * omega
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Z = pi * sqrt( (8*kB*T)/(pi*mu) ) * sig^2 * omega
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omega = [ 0.7 + 0.5 log10( (kB*T)/eps ) ]^-1
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See Eq. 12 from Jasper, J. Phys. Chem. A 2009, 113, 19, 5612-5619
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:param eps: Target+Bath Lennard-Jones epsilon value (in hart)
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:type eps: float
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:param sig: Target+Bath Lennard-Jones sigma value (in bohr)
@@ -35,7 +37,7 @@ def troe_lj_collision_frequency(eps, sig, red_mass, temp):
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kbt = phycon.KB * temp
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# Prefactor term with physical constants and masses
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pref1 = numpy.sqrt((8.0 * kbt) / (numpy.pi * red_mass))
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pref1 = numpy.pi * numpy.sqrt((8.0 * kbt) / (numpy.pi * red_mass))
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# Omega integral
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omega_s = (0.7 + 0.52 * (numpy.log10(kbt / eps)))**(-1)

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