Simple point charge

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

More realistic treatment of the electrostatic interactions of the solvent can be made. The dipolar hard-sphere model is a simple representation of the polar nature of the solvent and has been adopted in studies of bulk electrolyte and electrolyte interfaces [35-39], Recently, it was found that this model gives rise to phase behavior that does not exist in experiments [40,41] and that the Stockmeyer potential [41,42] with soft cores should be better to avoid artifacts. Representation of higher-order multipoles are given in several popular models of water, namely, the simple point charge (SPC) model [43] and its extension (SPC/E) [44], the transferable interaction potential (T1PS)[45], and other central force models [46-48], Models have also been proposed to treat the polarizability of water [49],... 

Zhu SB, Yao S, Zhu JB, Singh S, Robinson GW (1991) A flexible polarizable simple point-charge water model. J Phys Chem 95(16) 6211—6217... 

The effective CF models, intended to include covalence effects via effective charges and shielding parameters [46] (superposition model [47], effective charge model [48], simple overlap model [49, 50]), keep the radial (M-L distance) dependence of the CF parameters as in the simple (point charge) electrostatic model. Dedicated studies have shown, however, that the radial dependence of these parameters deviates strongly from the latter for the whole series of lanthanide ions [51, 52]. 

The EFGs for both 69,7 Ga and 14N have been calculated using the WIEN-97 program, and the results compare more favorably with the experimental results than do those from a simple point charge model including Stemheimer antishielding factors (note that the experimental 14N NQCC value used in the comparison was somewhat larger than the accurate value reported above) [52]. 

Atomistic MD models can be extended to the coarse-grained level introduced in the previous section, which is determined by the dimension of the backbone chain and branch. For the precise description of water molecular behavior, simple point charge (SPC) model was adopted (Krishnan et al., 2001), which can be used to simulate complex composition systems and quantitatively express vibrational spectra of water molecules in vapor, liquid, and solid states. The six-parameter (Doh, o , fi, Lye, Lyy, and Lee) SPC potential used for the water molecules is shown in Equation (24) ... 

O.A. Karim et al., The ice/water interface A molecular dynamics simulation using the simple point charge model. J. Chem. Phys. 92, 4634 1635 (1990)... 

L.A. Baez, P. Clancy, Phase equilibria in extended simple point charge ice-water systems. J. Chem. Phys. 103, 9744-9755 (1995)... 

Such an order is difficult to rationalize in terms of electrostatic energies embodied in the simple point-charge model of crystal field theory. For example, the charged O2- anion precedes the dipolar H20 molecule in the spectrochemical series. Note that the spectrochemical series differs from the nephelauxetic series discussed in chapter 11 (eq. 11.6), which is a measure of the degree of covalent bonding. 

Glattli A, Daura X, van Gunsteren WF (2003) A novel approach for designing simple point charge models for liquid water with three interaction sites, J Comput Chem, 24 1087-1096... 

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