Graphical Representation Of Molecular Charge Distribution In ABEEM Model

People know things usually from outside to inside, from the phenomenon to the essence. Investigation shows that people's memory for characters is not as profound or permanent as for graphics. The molecular charge distribution is closely linked with the property of a molecule. Density functional theory (DFT) postulates that the electron density distribution of a system determines all properties of the system. However, as far as we know, there is still no quantum chemistry program to exhibit the molecular charge distribution with graphics, especially the charge distributions of bond charge and lone-pair electrons. Here, we programmed with the M language in the MATLAB software to exhibit the graphical representation of molecular charge distribution in Atom-Bond Electronegativity Equalizationσ-πModel (ABEEMσ-π), especially the charge distributions of bond charge and lone-pair electrons for the first time. Some small molecules, such as water, ammonia, methane, etc. and biological molecules, including adenine, deoxyadenosine monophosphate, etc., and also the Markov electrophilic addition reaction of propylene and HCl, SN2 reaction of chloridion and CH3Cl are taken as examples to show the results. From these graphics, we can see distinctly the charge distribution in a molecule and charge transfer during the processes of reactions. It is more convenient for us to know the charge distribution of the system vividly and it also provides us a base for further theoretical studies.