Premium
Prelude to molecular dynamics: Topography‐driven gaussian charge models
Author(s) -
Albuquerque Johnross Virgil,
Shirsat Rajendra Nivrutti
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25835
Subject(s) - molecular dynamics , gaussian , water dimer , point particle , chemistry , charge (physics) , chemical physics , molecule , charge density , molecular orbital , computational chemistry , water model , ab initio , statistical physics , hydrogen bond , physics , quantum mechanics , organic chemistry
Abstract A new strategy to develop Gaussian charge models (GCMs) for molecules like ammonia, water, ethene, hydrogen sulfide, formaldehyde and benzene is presented. These molecular models comprising of positive point charges and negative Gaussian charge distributions (GCDs), which represent nuclei and continuous electron charge distribution, are found to correctly represent the ab initio Molecular Electrostatic Potential (MESP) and reproduce its essential topographical features of corresponding molecules. The models use optimized parameters: positive charges at nuclei, negative charges on GCDs, Gaussian exponent and centers. The Potential Energy Surface (PES) of water dimer has been explored using water GCMs. A good agreement has been found between PES obtained using GCMs and wave function. The Gaussian models correctly predict structure of benzene‐water complex. It is thus recommended to use GCMs for molecular dynamic simulations.