Multipole expansions of the electrostatic molecular potential

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 1974 Italy English Publisher:Springer Science and Business Media LLCJournal:Theoretica Chimica Acta, volume 33, pages 97-103 (issn: 0040-5744, eissn: 1432-2234,

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Authors: R. Bonaccorsi; CIMIRAGLIA, Renzo; E. Scrocco; J. Tomasi;

doi: 10.1007/bf00526615

handle: 11392/1808732

Multipole expansions of the electrostatic molecular potential

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Abstract

Multipole expansions of the electrostatic molecular potential up to the hexadecapole terms are examined for H2O, NH3 and C2H4NH. A reasonable approximation to get unexpensive first order representations of the electrostatic potential for regions outside the van der Waals volume is found.

Country

Italy

Related Organizations

National Research Council
Italy
University of Ferrara
Italy

Keywords

Electrostatic potential multiple expansion; Moleculare interaction energies;

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