Bond Curve Crossing Models

Different Bonding Features in SiHj and CHj A Valence Bond Curve Crossing Model. 

The concept of diabatic states dates back to the beginnings of molecular quantum mechanics, since it is implicit in the work of Landau and Zener on the electronic transitions occurring at a curve crossing (see Valence Bond Curve Crossing Models). Similar concepts underlie the drawing of correlation diagrams, first introduced by Hund and Mulliken around 1930, and subsequently exploited, among others, by Woodward and Hoffmann, to formulate their famous rules (see Photochemistry). 

Natural Orbitals Nonadiabatic Derivative Couplings Photochemistry Photodissociation Dynamics Valence Bond Curve Crossing Models Vibronic Dynamics in Polyatomic Molecules. 

Atoms in Molecules Electron Transfer Calculations Electronic Wavefunctions Analysis Hyperconjugation Intermolecular Interactions by Perturbation Theory Localized MO SCF Methods Natural Orbitals NMR Chemical Shift Computation Ab Initio Rotational Barriers Barrier Origins Valence Bond Curve Crossing Models. 

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Control of Microworld Chemical and Physical Processes Mixed Quantum-Classical Methods Multiphoton Excitation Non-adiabatic Derivative Couplings Photochemistry Rates of Chemical Reactions Reactive Scattering of Polyatomic Molecules Spectroscopy Computational Methods State to State Reactive Scattering Statistical Adiabatic Channel Models Time-dependent Multiconfigurational Hartree Method Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Valence Bond Curve Crossing Models Vibrational Energy Level Calculations Vibronic Dynamics in Polyatomic Molecules Wave Packets. 

Basis Sets Correlation Consistent Sets Circular Dichro-ism Electronic Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Electronic Diabatic States Definition, Computation, and Applications ESR Hyperfine Calculations Magnetic Circular Dichroism of rt Systems Non-adiabatic Derivative Couplings Relativistic Theory and Applications Structure Determination by Computer-based Spectrum Interpretation Valence Bond Curve Crossing Models. 

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