Calculating the molecular electrostatic potential by ABEEMσπ model
Qing He · Journal of Liaoning Normal University · 2009
Molecular electrostatic potential,a theory character of quantum chemistry,can be used to judge some molecular properties,especially the molecular reactive activity.As the molecular electrostatic potential is determined by its properties,the electrostatic potential generated by each point of different molecules in their surrounding space is different.Therefore,we can use electrostatic potential to describe the nature of the molecule.We have proposed a new method to rapidly calculate the molecular electrostatic potential,and taken HF,H2O,NH3 and CH4 as model molecules to calculate their electrostatic potentials,where charges are directly calculated by atom-bond electronegativity equalization method ABEEM at σπ level,and the structures are optimized by MP2/6-311++G(d,p) method.We have displayed the graphics of their electrostatic potential distributions,which is based on the molecular intrinsic characteristic contour theory proposed by Yang et al.And the results have fairly consistency with the ab initio results.This lays the foundation for the electrostatic potential of the macromolecules.