Wavefunction analysis: electron populations

Abstract

The wavefunction of a system contains all the information that can be obtained from a system by performing dynamical measures. In a molecular system, the total number of electrons is fixed, and is input a priori before undertaking a computation of its electronic structure. From the chemical point of view, however, knowledge of the partial charge of atoms or functional groups is important, since they provide information about electrostatic interactions with other molecules or about electrophilic or nucleophilic regions. The methods that divide the total electron population into atomic components are called population analyses. In this work, the student will get familiar with the several methods that have been proposedo over the years, and will obtain the atomic charges using the quantum theory of atoms in molecules for a series of toy molecules.