Croatica Chemica Acta, Vol. 59 No. 2, 1986.
Original scientific paper
Direct Computation of Madelung Constants
Mirko Mirnik
; Laboratory of Physical Chemistry, Faculty of Sciences, University of Zagreb, Zagreb, Croatia, Yugoslavia
Abstract
An algorithm is proposed by which the Madelung constants can be computed by direct summation with any precision given by that of the computer used. The necessary program can be made very simple, requiring acceptable computation times due to a small number of necessary lattice points. The algorithm is based on the calculation of arithmetical means of higher order of partial sums of infinite alternating convergent series equal to the Madelung constants. As an example, the Madelung constant of cubic lattice was computed using only 21, 18, 16 members in the axes, coordination planes and the space volume respectively. The obtained value was MC= 1.74756460 + 6, with an estimated error of -5 X 10-9< 6< 1 x 10-8•
Keywords
Hrčak ID:
177370
URI
Publication date:
20.6.1986.
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