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dc.contributor.authorMisquitta, AJen_US
dc.contributor.authorStone, AJen_US
dc.date.accessioned2016-07-26T12:47:29Z
dc.date.submitted2016-06-07T13:25:24.929Z
dc.identifier.urihttp://qmro.qmul.ac.uk/xmlui/handle/123456789/13693
dc.description15 pages, 12 figures, part 2 of a two part work
dc.description15 pages, 12 figures, part 2 of a two part worken_US
dc.description.abstractIn Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be used to derive the damped, distributed multipole models for pyridine. Here we demonstrate how the theoretical ideas for the short-range models described in Part I, which are implemented in the CamCASP suite of programs, can be used to develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibit r.m.s. errors of only about 0.6kJ mol-1 for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported in the literature before. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models.en_US
dc.rightsarXiv record http://arxiv.org/abs/1512.06155
dc.subjectphysics.chem-phen_US
dc.subjectphysics.chem-phen_US
dc.subjectcond-mat.mtrl-scien_US
dc.titleAb initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimeren_US
dc.typeArticle
pubs.author-urlhttp://arxiv.org/abs/1512.06155v3en_US
pubs.notesNot knownen_US
pubs.notesInitial upload attempted 07/06/2016; completed on behalf of the author 13/07/2016 SMen_US


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