diff --git a/src/automol/etrans/_fxn.py b/src/automol/etrans/_fxn.py index a846bf60..f1e5954f 100644 --- a/src/automol/etrans/_fxn.py +++ b/src/automol/etrans/_fxn.py @@ -11,9 +11,11 @@ def troe_lj_collision_frequency(eps, sig, red_mass, temp): """ Collision Frequency formula from Troe that uses Lennard-Jones epsilons and sigma parameters - Z = sqrt( (8*kB*T)/(pi*mu) ) * sig^2 * omega + Z = pi * sqrt( (8*kB*T)/(pi*mu) ) * sig^2 * omega omega = [ 0.7 + 0.5 log10( (kB*T)/eps ) ]^-1 + See Eq. 12 from Jasper, J. Phys. Chem. A 2009, 113, 19, 5612-5619 + :param eps: Target+Bath Lennard-Jones epsilon value (in hart) :type eps: float :param sig: Target+Bath Lennard-Jones sigma value (in bohr) @@ -35,7 +37,7 @@ def troe_lj_collision_frequency(eps, sig, red_mass, temp): kbt = phycon.KB * temp # Prefactor term with physical constants and masses - pref1 = numpy.sqrt((8.0 * kbt) / (numpy.pi * red_mass)) + pref1 = numpy.pi * numpy.sqrt((8.0 * kbt) / (numpy.pi * red_mass)) # Omega integral omega_s = (0.7 + 0.52 * (numpy.log10(kbt / eps)))**(-1) diff --git a/src/automol/tests/test_etrans.py b/src/automol/tests/test_etrans.py index 85f54d52..24b70ff2 100644 --- a/src/automol/tests/test_etrans.py +++ b/src/automol/tests/test_etrans.py @@ -167,7 +167,7 @@ def test__estimate(): # Build the alpha parameters edown_alpha, edown_n = automol.etrans.estimate.alpha( n_eff, eps, sig, tgt_mass, bath_mass, collider_set) - ref_edown_alpha = 457.24552400133837 + ref_edown_alpha = 457.24552400133837 / numpy.pi ref_edown_n = 0.70088400006973 assert numpy.isclose(edown_alpha, ref_edown_alpha) assert numpy.isclose(edown_n, ref_edown_n)