A simple predictive model for planar vibrations of polycyclic benzenoid hydrocarbons

摘要: A very simple force field model is designed to be applied as a predictive means all kinds of planar benzenoid hydrocarbons the infinite size without any modifications and extra knowledge except for topological connections hexagonal rings. The involves only eight potential parameters including CC, CH, CCC, CCH stretchings, CC–CCC CC–CCH bendings, two constants conjugation effects which are essential description strongly correlated collective motions CC bonds. CC–CC interaction in standard set were found good agreement with those benzene experimentally determined by Ozkabak Goodman obtained from scaled quantum mechanical (SQM) calculations Pulay et al. present shown almost completely transferable known vibrations typical benzenoids. It note that comparison SQM method gives small differenc...