An analytic method for the calculation of electrostatic molecular potentials
- 1 January 1983
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 79 (9) , 1389-1398
- https://doi.org/10.1039/f29837901389
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.Keywords
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