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

Citation
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
Citations number
49
Categorie Soggetti
Chemistry
ISSN journal
00084042
Volume
76
Issue
4
Year of publication
1998
Pages
483 - 489
Database
ISI
SICI code
0008-4042(1998)76:4<483:AEAFAT>2.0.ZU;2-L
Abstract
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.