Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry

Abstract

This chapter contains sections titled: * Introduction * The Kohn-Sham Molecular Orbital Model * MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory * The Electron Pair Bond and Pauli Repulsion * The Three-Electron Bond and One-Electron Bonding * The Role of Steric Repulsion in Bonding Models * Strongly Polar Electron Pair Bonding * Conclusions and Outlook