Multipole electrostatic model

Willcock, J. D., Price, S. L., Leslie, M. and Catlow, C. R. A. (1995). The relaxation of molecular crystal structures using a distributed multipole electrostatic model. J. Comput. Chem., 16, 628. [183]... 

Table 11.2 Prediction of molecular crystal structures using distributed multipole electrostatic models. 

Errors (/>(calc)-/>(expt)) in the predicted molecular crystal structures, calculated by minimizing the static lattice energy, starting from the experimental structure, for a model potential which includes a distributed multipole electrostatic model. The electrostatic term uses a DMA of a 6-31G SCF wave function, with all multipoles scaled by a factor of 0.9. The repulsion-dispersion potentials are taken from the literature (see text). The r.m.s. % error is calculated over the three cell edge lengths. Us is the calculated lattice energy, given at both the experimental and relaxed crystal structures. This can be compared with the experimental heat of sublimation AHsub (Chickos, 1987), where available. 

Figure 4.4 Parameterization scheme of the smeared charge with multipole electrostatic model.

Figure 2.7 Examples of molecules whose known crystal structures (a) were found as global minimum in lattice energy and (b) were poorly predicted In terms of lattice energy (AE >3kJmoT 0, based on energy rankings using the atomic multipoles electrostatic model...

Willock, D. J. Price, S. L. Leslie, M. Catlow, C. R. A. The relaxation of molecular crystal structures using a distributed multipole electrostatic model, J. Comp. Chem. 1995,16, 628-647 Price, S. L. Applications of realistic electrostatic modeling to molecules in complexes, sohds and proteins, J. Chem. Soc. Faraday Trans. 1996, 92, 2997-3008 Beyer, T. Day, G. M. Price, S. L. The prediction, morphology, and mechanical properties of the polymorphs of paracetamol, J. Am. Chem. Soc. 2001,123,5086-5094. 

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