AVERAGE ENERGY APPROXIMATIONS FOR ANISOTROPIC TRIPLE-DIPOLE DISPERSION ENERGY COEFFICIENTS USING 3-BODY INTERACTIONS INVOLVING O-2, NO, CO,N-2, H-2, AND THE RARE-GASES AS TESTS
Sac. Mcdowell et Wj. Meath, AVERAGE ENERGY APPROXIMATIONS FOR ANISOTROPIC TRIPLE-DIPOLE DISPERSION ENERGY COEFFICIENTS USING 3-BODY INTERACTIONS INVOLVING O-2, NO, CO,N-2, H-2, AND THE RARE-GASES AS TESTS, Canadian journal of chemistry, 76(4), 1998, pp. 483-489
Average energy approximations for the anisotropic triple-dipole disper
sion energy coefficients are tested using reliable results for these c
oefficients, which are available for all interactions involving the ra
re gases, H-2,N-2, CO, O-2, and NO. The original average energy approx
imation does not reproduce any of the anisotropic coefficients to with
in their estimated uncertainties. More recently derived average energy
approximation formulae, requiring the isotropic and anisotropic polar
izabilities and average energies for the interacting species as input,
reproduce all but 69 of the 680 isotropic and anisotropic coefficient
s considered to within their estimated uncertainties.