Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry
Eric D. Glendening, Frank Weinhold
Abstract
We employ the tools of natural bond orbital (NBO) and natural resonance theory (NRT) analysis to demonstrate the robustness, consistency, and accuracy with which Linus Pauling's qualitative conceptions of directional hybridization and resonance delocalization are manifested in all known variants of modern computational quantum chemistry methodology.
Topics & Concepts
Natural bond orbitalResonance (particle physics)Delocalized electronQuantum chemistryQuantumComputational chemistryChemistryTheoretical physicsChemical physicsPhysicsNanotechnologyQuantum mechanicsMaterials scienceDensity functional theoryMoleculeSupramolecular chemistryMolecular spectroscopy and chiralityHistory and advancements in chemistryVarious Chemistry Research Topics