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28.2.8 Notes and references

The multipoles produced by this analysis are given in their spherical harmonic definitions. Explicit formulae for translating between the cartesian and spherical harmonic definitions of the multipole moments are given in, Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry, S. L. Price, A. J. Stone, and M. Alderton, Molec. Phys., 52, 987 (1984).

For examples of the use of DMA analysis see, Price and Stone, Chem. Phys. Lett., 98, 419 (1983); Buckingham and Fowler, J. Chem. Phys., 79, 6426 (1983).


P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002