Fundamental aspects of chemical bonding

Preface THE PYHSICAL ORIGIN OF COVALENT BONDING The Quest for a Physical Model of Covalent Bonding Rigorous Basis for Conceptual Reasoning Atoms in Molecules The One-Electron Basis of Covalent Binding: H2+ The Effect of Electronic Interaction in the Covalent Electron Pair Bond: H2 Covalent Bonding in Molecules with More than Two Electrons: B2, C2, N2, O2, and F2 Conclusions BRIDGING CULTURES Introduction A Short History of the MO/VB Rivalry Mapping MO-Based Wave Functions to VB Wave Functions Localized Bond Orbitals - A Pictorial Bridge between MO and VB Wave Functions Block-Localized Wave Function Method Generalized Valence Bond Theory: a Simple Bridge from VB to MOs VB Reading of CASSCF Wave Functions Natural Bonding Orbitals and Natural Resonance Theory - a Direct Bridge between MO and VB The Mythical Conflict of Hybrid Orbitals with Photoelectron Spectroscopy Conclusion Appendix THE NBO VIEW OF CHEMICAL BONDING Introduction Natural Bond Orbital Methods Beyond Lewis-Like Bonding: The Donor-Acceptor Paradigm Conclusion THE EDA PERSPECTIVE OF CHEMICAL BONDING Introduction Basic Principles of the EDA Method The EDA-NOCV Method Chemical Bonding in H2 and N2 Comparison of Bonding in Isoelectronic N2, CO and BF Bonding in the Diatomic Molecules E2 of the First Octal Row E=Li-F Bonding in the Dihalogens F2 - I2 Carbon-Element Bonding in CH3-X EDA-NOCV Analysis of Chemical Bonding in the Transition State Summary and Conclusion THE VALENCE BOND PERSPECTIVE OF THE CHEMICAL BOND Introduction A Brief Historical Recounting of the Development of the Chemical Bond Notion The Pauling-Lewis VB Perspective of the Electron-Pair Bond A Preamble to the Modern VB Perspective of the Electron-Pair Bond Theoretical Characterization of Bond Types by VB and Other Methods Trends of Bond Types Revealed by VB, AIM and ELF Physical Origins of CS Bonding Global Behavior of Electron-Pair Bonds Additional Factors of CS Bonding Can a Covalent Bond Become CS Bonds by Substitution? Experimental Manifestations of CS Bonding Scope and Territory of CS Bonding Appendix THE BLOCK-LOCALIZED WAVEFUNCTION (BLW) PERSPECTIVE OF CHEMICAL BONDING Introduction Methodology Evolutions Exemplary Applications Conclusion Outlook THE CONCEPTUAL DENSITY FUNCTIONAL THEORY PERSPECTIVE OF BONDING Introduction Basics of DFT: The Density as a Fundamental Carrier of Information and How to Obtain It Conceptual DFT: A Perturbative Approach to Chemical Reactivity and the Process of Bond Formation Conclusions THE QTAIM PERSPECTIVE OF CHEMICAL BONDING Introduction Birth of QTAIM: the Quantum Atom The Topological Atom: is it also a Quantum Atom? The Bond Critical Point and the Bond Path Energy Partitioning Revisited Conclusion THE EXPERIMENTAL DENSITY PERSPECTIVE OF CHEMICAL BONDING Introduction Asphericity Shifts and the Breakdown of the Standard X-ray Model Precision of Charge Density Distributions in Experimental and Theoretical Studies Core Density Deformations Induced by Chemical Bonding How Strongly Is the Static Electron Density Distribution Biased by Thermal Motion? Relativistic Effects on the Topology of Electron Density The Topology of the Laplacian and the MO Picture - Two Sides of the Same Coin? Elusive Charge Density Phenomena: Nonnuclear Attractors THE ELF PERSPECTIVE OF CHEMICAL BONDING Introduction Definitions Simple examples Solids Perspectives Appendix RELATIVITY AND CHEMICAL BONDING Introduction Direct and Indirect Relativistic Effects and Spin-Orbit Coupling Chemical Bonding and Relativistic Effects Conclusions Index