Topography of approximate molecular electrostatic potentials |
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Authors: | Karl Jug and Christian K?lle |
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Institution: | (1) Theoretische Chemie, Universit?t Hannover, Am Kleinen Felde 30, 3067 Hannover 1, Germany |
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Abstract: | A new method is described for the approximation of the molecular electrostatic potential (MESP). This method is used for the
study of the topography of small molecules. The critical points of the approximate and the exact MESP are compared. It is
found that most of the critical points of the exact MESP are retained, but in regions where the exact MESP changes slowly
near critical points the number of critical points of the approximate MESP can be reduced. |
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Keywords: | Topography molecular electrostatic potentials |
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