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Approximation of molecular electrostatic potentials (1993)

Köster, Andreas M. ; Kölle, Christian ; Jug, Karl

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 99 (1993), S. 1224-1229

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A new method is presented for the approximation of molecular electrostatic potentials. The method is designed to fit the asymptotic values of the exact molecular electrostatic potential at the nuclei and at large distances where it approaches the multipole expansion. The method is applied to LiF, H2O, NH3, and C6H6 to demonstrate its suitability.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.465366

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