2016/03/10 by Nuria Plattner, Plattner, Nuria
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1603.03285
openalex publication_date 2016/03/10 · openalex created_date 2022/08/31 · openalex updated_date 2026/07/28
The possibility to construct and parametrize the nonbonded interactions in\natomistic force fields based on the valence electron structure of molecules is\nexplored in this paper. Three different charge distribution models using simple\nvalence electron based potential functions are introduced and compared. It is\nshown that the three models can be constructed such that they only require one\nadjustable parameter for the electrostatic potential of a molecule. The\naccuracy of the electrostatic potential is evaluated for the three models and\ncompared to population-derived charges and higher order multipole moments for a\nset of 12 small molecules. Furthermore the accuracy and parametrization of the\ninteraction energies of the three models is evaluated based on ab initio\nintermolecular interaction energies. It is shown that the valence electron\npotential models provide systematic advantages over conventional point charge\nmodels for the calculation of intermolecular interaction energies even with the\nvery simple potential functions used here.\n