Determination des geometries d'equilibre et des constantes de forces par une methode de type CNDO

Abstract

A CNDO/2 parametric adaptation including Fischer-Kollmar and Sadlej modifications is made. This method leads to much better agreement between theory and experiment for bonding force constants of diatomic molecules and ethylenic and saturated hydrocarbons. However, these force constants are very sensitive to first and second derivatives of molecular integrals, so it is not possible to obtain a unique parametric formulation for various types of bond.