Core-shell potential-derived point charges.
The present work details the development of a core-shell model for the purposes of obtaining potential-derived point charges from the ab initio molecular electrostatic potential. In contrast to atomic point charge models, the core-shell model decomposes all atoms into a core with static charge located at a fixed atomic position and a shell with variable charge and position. The optimization of shell charges and positions is discussed. The core-shell model was found to significantly improve description of the ab initio electrostatic potential when compared to potential-derived net atomic point charge models as well as distributed multipoles with contributions up to atomic quadrupole moments. The core-shell model was found to produce similar results as the Weller-Williams lone-pair model and differences in the implementation of the models are discussed.
Preformulation, Product Research and Development, Eli Lilly and Company, Indianapolis, Indiana 46285, USA. tanjs@lilly.com
Jeffrey S
JS
Tan
Stephan X M
SX
Boerrigter
Raymond P
RP
Scaringe
Kenneth R
KR
Morris
D001554:Benzene / Q000737:chemistry*; D003198:Computer Simulation; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011724:Pyridazines / Q000737:chemistry; D011725:Pyridines / Q000737:chemistry; D011743:Pyrimidines / Q000737:chemistry; D055672:Static Electricity; D014227:Triazines / Q000737:chemistry
D006573:Heterocyclic Compounds, 1-Ring; D011724:Pyridazines; D011725:Pyridines; D011743:Pyrimidines; D014227:Triazines; D001554:Benzene