World Scientific Publishing Co., 2004, 838 pages
Advanced Series in Physical Chemistry
It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical-physics literature. Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical-reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections for researchers in the fields of molecular electronic-structure theory, molecular spectroscopy, photochemistry and chemical-reaction dynamics.
Fundamental Concepts and Electronic Structure Theory
Bo–Oppenheimer Approximation and Beyond
Conical Intersections: Their Description and Consequences
Determination of Potential Energy Surface Intersections and Derivative Couplings in the Adiabatic Representation
Diabatic Representation: Methods for the Construction of Diabatic Electronic States
Modeling and Interpolation of Global Multi-Sheeted Potential Energy Surfaces
Conical Intersections and Organic Reaction Mechanisms
Conical Intersections in Photoinduced and Collisional Dynamics
The Multi-Mode Vibronic-Coupling Approach
Model Studies of the Dynamics at Conical Intersections
Generic Aspects of the Dynamics at Conical Intersections: Inteal Conversion, Vibrational Relaxation and Photoisomerization
Jahn–Teller and Pseudo-Jahn–Teller Intersections: Spectroscopy and Vibronic Dynamics
Quantum Mechanical Studies of Photodissociation Dynamics Using Accurate Global Potential Energy Surfaces
Geometric Phase Effects in Chemical Reaction Dynamics
Quantum Reaction Dynamics on Coupled Multi-Sheeted Potential Energy Surfaces
Multidimensional Dynamics Involving a Conical Intersection: Wavepacket Calculations Using the MCTDH Method
Mixed Quantum-Classical Description of the Dynamics at Conical Intersections
Detection and Control of Chemical Dynamics at Conical Intersections
Absorption, Emission, and Photoelectron Continuous-Wave Spectra
Femtosecond Time-Resolved Spectroscopy of the Dynamics at Conical Intersections
Nonadiabatic Quantum Dynamics and Control Strategies
Advanced Series in Physical Chemistry
It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical-physics literature. Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical-reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections for researchers in the fields of molecular electronic-structure theory, molecular spectroscopy, photochemistry and chemical-reaction dynamics.
Fundamental Concepts and Electronic Structure Theory
Bo–Oppenheimer Approximation and Beyond
Conical Intersections: Their Description and Consequences
Determination of Potential Energy Surface Intersections and Derivative Couplings in the Adiabatic Representation
Diabatic Representation: Methods for the Construction of Diabatic Electronic States
Modeling and Interpolation of Global Multi-Sheeted Potential Energy Surfaces
Conical Intersections and Organic Reaction Mechanisms
Conical Intersections in Photoinduced and Collisional Dynamics
The Multi-Mode Vibronic-Coupling Approach
Model Studies of the Dynamics at Conical Intersections
Generic Aspects of the Dynamics at Conical Intersections: Inteal Conversion, Vibrational Relaxation and Photoisomerization
Jahn–Teller and Pseudo-Jahn–Teller Intersections: Spectroscopy and Vibronic Dynamics
Quantum Mechanical Studies of Photodissociation Dynamics Using Accurate Global Potential Energy Surfaces
Geometric Phase Effects in Chemical Reaction Dynamics
Quantum Reaction Dynamics on Coupled Multi-Sheeted Potential Energy Surfaces
Multidimensional Dynamics Involving a Conical Intersection: Wavepacket Calculations Using the MCTDH Method
Mixed Quantum-Classical Description of the Dynamics at Conical Intersections
Detection and Control of Chemical Dynamics at Conical Intersections
Absorption, Emission, and Photoelectron Continuous-Wave Spectra
Femtosecond Time-Resolved Spectroscopy of the Dynamics at Conical Intersections
Nonadiabatic Quantum Dynamics and Control Strategies