Oliver Kuhn - Böcker

Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methodsDynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equationsInteraction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approachIntramolecular electronic transitions, covering optical transition and internal conversion processesTransfer processes of electrons, protons, and electronic excitation energyProviding in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.

Dynamical processes in molecules like bond shaking, breaking or making c- monlytakeplaceonatimescalefromthepico-downtothefemtosecondrange. Theadventofequallyfastlasersourcesandreal-timeobservationschemeslike pump-probe spectroscopy has facilitated the direct insight into such processes wheninitiatedbylight. Inparallelthedevelopmentofadvancedcomputational methods treating the dynamics of photoexcited molecular systems allowed a convergence between theoretical description and experimental observation of such ultrafast dynamical processes. Consequently, the idea emerged, not only to analyze, but also to control molecular dynamics in real time by adequately designed light ?elds. Stimulated by theoretical concepts for in?uencing the motion of molecular wave packets by means of simple few-parameter elect- magnetic ?eld sequences, experiments were driven toward a practical reali- tion of arbitrarily shaped laser pulses. This development culminated in the active feedback control of even complex systems. In addition this o?ers the unique possibility not only to determine the outcome of chemical reactions, butalsotoretrievespeci?cinformationaboutthechosendynamicalpathways, that is, to perform analysis by control. This book illustrates a vital research ?eld by covering a broad spectrum of molecular systems with growing complexity while demonstrating at the same time the convergence of experimental and theoretical approaches. After a g- eral introduction in Chapter 1, Chapter 2 starts with small isolated molecules in the unperturbed environment of the gas phase and Chapter 3 proceeds to more complex systems, but still in vacuum. A higher level of complexity is then reached in Chapter 4 where small molecules in a rare gas matrices are discussed serving as prototypeexamples for condensed phase dynamics.

After a g- eral introduction in Chapter 1, Chapter 2 starts with small isolated molecules in the unperturbed environment of the gas phase and Chapter 3 proceeds to more complex systems, but still in vacuum.