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What is the effect of polarization on orbitation of electron |
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Answer» Though POLARIZED embedding INCLUDES the effect of electron polarization in the force field, its reliance on the point-charge model is nonetheless problematic as atomic charges in REALITY should be more distributed than simple monopoles. To mediate the point-charge model with overconcentrated charges, Darden and coworkers [132–134] have proposed the Gaussian electrostatic model (GEM) to represent the charge density. In this model, the wave function of the system is first calculated with ab initio methods and the obtained electron density is then fitted with a set of Gaussian basis FUNCTIONS according to the variational principle [133].Explanation: |
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