An ab Initio CFF93 All-Atom Force Field for Polycarbonates

摘要: An all-atom CFF93 force field for polycarbonates based on ab initio calculations is reported. Force parameters are derived by fitting to quantum mechanical total energies, first and second derivatives of electrostatic potentials, all generated from model compounds at HF/6-31GS level theory. Valence initiocharges then scaled correct differences between experiment the Hartree-Fock approximation. The van der Waals scaling factors atomic partial charges determined crystal structures. Based field, molecular mechanics performed several compounds, results compared with experimental values calculations.