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. Author manuscript; available in PMC: 2019 Oct 8.
Published in final edited form as: Chem Rev. 2019 May 29;119(13):7940–7995. doi: 10.1021/acs.chemrev.8b00763

Figure 4.

Figure 4.

Partial charges (in elementary charge) on dissociating NaCl. The blue and orange dashed curves show the quantum mechanical results from a Mulliken population (blue) and a distributed multipole analysis (DMA, orange), respectively. Qeq refers to the standard charge equilibration scheme101 without charge depending radius for hydrogens. The fluctuating charge model QTPIE developed by Chen and Martinez99 particularly takes the charge transfer between atoms into account and hence is more appropriate for the dissociating ion pair. Reproduced with permission from ref 99. Copyright 2007 Elsevier.