Fully anisotropic rigid molecules

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The fivefold dependence of the pair functions, , for liquids of rigid, fully anisotropic molecules makes these equations excessively complex for numerical work (see Ref. 1). The first and essential ingredient for their reduction is a spherical harmonic expansion of the correlation functions,

where the orientations , the Euler angles with respect to the axial line between molecular centers, is a generalized spherical harmonic and . Inversion of this expression provides the coefficients

Note that by setting , one has the coefficients for linear molecules.

References

  1. F. Lado, E. Lomba and M. Lombardero "Integral equation algorithm for fluids of fully anisotropic molecules", Journal of Chemical Physics 103 pp. 481-484 (1995)