The Calculation Of Dipole Moment By MEEM

The calculation of dipole moment by MEEMThe dipole moment is a physical quantity, which can indicate the charge distribution of the molecule. The value of dipole moment can be conferred from the situation of the molecular symmetry, and vice versa. Since the dipole moment links up the microcosmic structure and the macroscopic performance characteristic, it is very important to calculate the dipole moment of molecules. While conventional ab initio methods is too time-consuming to afford, because the accurate prediction of dipole moments appears to be possible only with the utilization of significantly large basis sets, so we should develop an accurate and economic method to probe the relationship between structures and properties. We have proposed modified electronegativity equalization method (MEEM) based on density functional theory and electronegativity equalization principle. Using a separated program, through regression and least-squares optimization, the parameters of atoms in molecules are determined. By these parameters, the dipole moments of some molecules are calculated. The results show well agreement with those obtained by ab initio methods, and it can also account for some chemical rules.