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