Based on the density functional theory and the atom-bond electronegativity equalization model (ABEEM), a method is proposed to construct the softness matrix and to obtain the electron population normal modes (PNMs) for a closed system. Using this method the information about the bond charge polarization in a molecule can be obtained easily. The test calculation shows that the PNM obtained by this method includes all the modes about the bond charge polarization explicitly. And the bond charge polarization mode characterized by the biggest eigenvalue, which is the softest one of all modes related with chemical bonds, can describe the charge polarization process in a molecule as exquisitely as the corresponding ab initio method.
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.
