ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Padé Approximation to the Infinite Number of Point Charge Shells in Madelung Potential Affected Cluster Calculation of Molecules. The Comparison with the Crystal Orbital Method

L.T. Nagy, Ľ. Benco, P. Mach, and M. Breza

Institute of Inorganic Chemistry, Slovak Academy of Sciences, CS-842 36 Bratislava

Abstract: Charge distribution and the total energy of a CO molecule in the crystalline alpha-carbon monooxide has been calculated by the ab initio method within the 6-31G basis. Two approaches to this problem have been compared: calculation using the crystal orbital method and the cluster calculation considering one molecule and respecting the crystal environment by electrostatic approximation, using the model of point charges. It turned out that the electrostatic approximation supplemented by the Pade's extrapolation for infinite crystal dimensions, leads to a very good agreement with results obtained by the crystal orbital method. The advantage of the proposed approach is its general applicability to any kind of structure, in contrast to traditional Ewald techniques.

Full paper in Portable Document Format: 471a14.pdf

Chemical Papers 47 (1) 14–18 (1993)