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Izvorni znanstveni članak
Direct Computation of Madelung Constants
Mirko Mirnik
; Laboratory of Physical Chemistry, Faculty of Sciences, University of Zagreb, Zagreb, Croatia, Yugoslavia
| Puni tekst: engleski, pdf (3 MB) | str. 423-428 | citiraj | |
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APA 6th Edition Mirnik, M. (1986). Direct Computation of Madelung Constants. Croatica Chemica Acta, 59 (2), 423-428. Preuzeto s https://hrcak.srce.hr/177370 MLA 8th Edition Mirnik, Mirko. "Direct Computation of Madelung Constants." Croatica Chemica Acta, vol. 59, br. 2, 1986, str. 423-428. https://hrcak.srce.hr/177370. Citirano 06.03.2021. Chicago 17th Edition Mirnik, Mirko. "Direct Computation of Madelung Constants." Croatica Chemica Acta 59, br. 2 (1986): 423-428. https://hrcak.srce.hr/177370 Harvard Mirnik, M. (1986). 'Direct Computation of Madelung Constants', Croatica Chemica Acta, 59(2), str. 423-428. Preuzeto s: https://hrcak.srce.hr/177370 (Datum pristupa: 06.03.2021.) Vancouver Mirnik M. Direct Computation of Madelung Constants. Croatica Chemica Acta [Internet]. 1986 [pristupljeno 06.03.2021.];59(2):423-428. Dostupno na: https://hrcak.srce.hr/177370 IEEE M. Mirnik, "Direct Computation of Madelung Constants", Croatica Chemica Acta, vol.59, br. 2, str. 423-428, 1986. [Online]. Dostupno na: https://hrcak.srce.hr/177370. [Citirano: 06.03.2021.] |
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Sažetak
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•
Hrčak ID: 177370
URI
https://hrcak.srce.hr/177370
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