Polarizability and Chemical hardness-A Combined Study of Wave Function and Density Functional Theory Approach

摘要

A flexible model for generating the molecuakr wave function and electron density for diatomic molecules is developed employing the quadratic anharmonic oscillator and Morse potential. The chemical hardness , Fukui function , and polarizability were calculated using the electron density of the molecules, and the values are found to be reasonably good