Multipole expansions of the electrostatic molecular potential |
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| Authors: | Rosanna Bonaccorsi Renzo Cimiraglia Eolo Scrocco Jacopo Tomasi |
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| Institution: | 1. Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., 56 100, Pisa, Italy
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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. |
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