Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole

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Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole

The electrostatic interaction energy between methanol and the dyad water-imidazole has been computed numerically at three levels of approximation from 3D grids of the charge density of one partner and the electrostatic potential of the other. The minimum positions and energy values thus obtained compare well with those calculated analytically. The numerical procedure is especially interesting f...

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ژورنال

عنوان ژورنال: Theoretica Chimica Acta

سال: 1989

ISSN: 0040-5744,1432-2234

DOI: 10.1007/bf00532126