The real spherical tensor theory of long-range intermolecular coefficients developed in previous papers is applied to derive explicit formulae for the first three dispersion coefficients for like centrosymmetric linear molecules. The expansion of angle-dependent coefficients in associated Legendre polynomials allows one to identify the isotropic and anisotropic components of the dispersion interaction in terms of London dispersion constants, the treatment of higher coefficients being simplified by the coupling of the elementary (l, l′)-polarizations to resultant angular momenta LA and LB onto each molecule. The contributions from all coupling schemes are given explicitly for C6, C8, C10, and numerical results are presented for H2-H2 using two-term reduced spectra values from the Kaiserlautern group. © 1998 Elsevier Science B.V.
Long-range dispersion coefficients for like centrosymmetric linear molecules and an application to H2-H2
MAGNASCO, VALERIO;OTTONELLI, MASSIMO;RUI, MARINA;COSTA, CAMILLA
1998-01-01
Abstract
The real spherical tensor theory of long-range intermolecular coefficients developed in previous papers is applied to derive explicit formulae for the first three dispersion coefficients for like centrosymmetric linear molecules. The expansion of angle-dependent coefficients in associated Legendre polynomials allows one to identify the isotropic and anisotropic components of the dispersion interaction in terms of London dispersion constants, the treatment of higher coefficients being simplified by the coupling of the elementary (l, l′)-polarizations to resultant angular momenta LA and LB onto each molecule. The contributions from all coupling schemes are given explicitly for C6, C8, C10, and numerical results are presented for H2-H2 using two-term reduced spectra values from the Kaiserlautern group. © 1998 Elsevier Science B.V.
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