Nauka i natura

Computabio

The molecular electrostatic potential (MEP) at a given point p(x,y,z) in the vicinity of a molecule is the force acting on a positive test charge (a proton) located at p through the electrical charge cloud generated through the molecules electrons and nuclei. Despite the fact that the molecular charge distribution remains unperturbed through the external test charge (no polarization occurs) the electrostatic potential of a molecule is still a good guide in assessing the molecules reactivity towards positively or negatively charged reactants. Molecular Electrostatic Potential Calculation
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