Theory on the molecular characteristic contour(Ⅰ)——A new approach to defining molecular characteristic contour

摘要

Based on the classical turning point of electron movement in a molecule, a model for defining the molecular characteristic boundary contour is advanced. By using an accurate ab initio MELD program and an auxiliary program, some electron parameters in a molecule, such as the potential felt by an electron, have been evaluated. According to our model and definition, the molecular characteristic contour of the equilibrium geometry configuration is drawn and a vivid intuitive picture for describing the forming or breaking of a chemical bond is displayed.