Interaction and Equalization Models to Calculate Molecular Dipole Moments and Polarizabilities

摘要

Many classical approaches give good values of molecular dipole moments and polarizabilities but conjugated systems are usually a problem. In this study, the point dipole method and the electronegativity equalization method are coupled in one single interaction method. Variations around this method are presented and discussed. An exchange term proportional to the overlap of the atomic electronic clouds was investigated.