Abstract
The potential of a charge distribution due to a lattice of point charges may be evaluated by the classical multipole expansion method. The leading terms in the resultant expressions are just those used in some of our previous calculations [1–3]. In addition, for cases where the leading terms vanish because of the effect of orthogonality of the basis functions upon the Mulliken expansion (this being especially serious in the case of a one-centre charge distribution), we have derived the first nonvanishing term, involving 〈χμ|r|χν〉. In other cases it may be necessary to proceed to still higher multipole terms before a non-zero contribution is obtained. The entire procedure is formulated in such a way that it can be easily applied to LCAO-MO calculations for polyatomic ions in ionic lattices.
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Brown, R.D., Lo, B.W.N. Comments on the approximate calculation of lattice potential. Theoret. Chim. Acta 19, 369–372 (1970). https://doi.org/10.1007/BF00527697
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DOI: https://doi.org/10.1007/BF00527697