Issue 9, 1983
From the journal:

Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

An analytic method for the calculation of electrostatic molecular potentials

Maria João Ramos  and  Brian Webster  

Abstract

A new analytic method is presented for the calculation of the electrostatic potential of any molecule. Analytic expressions are given for s- and p-type gaussian functions and the source for expressions involving d-type gaussian functions is noted. The use of Slater functions requires a representation by a gaussian expansion. An extension of the theory is made for contracted gaussian functions. Isopotential maps are shown for several small molecules.

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Article information

DOI
https://doi.org/10.1039/F29837901389
Article type
Paper

J. Chem. Soc., Faraday Trans. 2, 1983,79, 1389-1398

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An analytic method for the calculation of electrostatic molecular potentials

M. J. Ramos and B. Webster, J. Chem. Soc., Faraday Trans. 2, 1983, 79, 1389 DOI: 10.1039/F29837901389

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