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| Author | : Wolfgang Domcke |
| Publisher | : World Scientific |
| Total Pages | : 857 |
| Release | : 2004 |
| Genre | : Science |
| ISBN | : 9812386726 |
This invaluable 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.
| Author | : Wolfgang Domcke |
| Publisher | : World Scientific |
| Total Pages | : 769 |
| Release | : 2011 |
| Genre | : Science |
| ISBN | : 9814313440 |
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
| Author | : Wolfgang Domcke |
| Publisher | : World Scientific |
| Total Pages | : 857 |
| Release | : 2004-07-14 |
| Genre | : Science |
| ISBN | : 9814483753 |
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 invaluable 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 in the fields of molecular spectroscopy and laser control of chemical reaction dynamics.This book has been selected for coverage in:• CC / Physical, Chemical & Earth Sciences• Chemistry Citation Index(tm)• Index to Scientific Book Contents® (ISBC)
| Author | : Michael S Schuurman |
| Publisher | : World Scientific |
| Total Pages | : 769 |
| Release | : 2011-11-04 |
| Genre | : Science |
| ISBN | : 9814397938 |
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
| Author | : Leticia González |
| Publisher | : John Wiley & Sons |
| Total Pages | : 52 |
| Release | : 2021-02-01 |
| Genre | : Science |
| ISBN | : 1119417759 |
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
| Author | : Michael Baer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 254 |
| Release | : 2006-03-31 |
| Genre | : Science |
| ISBN | : 0471780073 |
INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS. The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach--diabatization--for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules. Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics. The first book of its king Beyond Born-Oppenheimer: * Presents a detailed mathematical framework to treat electronic NACTs and their conical intersections * Describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks * Introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures * Discusses various approximations for treating a large system of diabatic Schrödinger equations * Presents numerous exercises with solutions to further clarify the material being discussed Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.
| Author | : Oliver Schalk |
| Publisher | : American Chemical Society |
| Total Pages | : 201 |
| Release | : 2021-03-30 |
| Genre | : Science |
| ISBN | : 0841299072 |
Photochemistry is an important part of both chemistry and biology and is of great practical significance for the development of sustainable sources of energy. The mechanisms of photochemistry are far from trivial and far from understood. There are limits to how well theory can describe the processes and how well experiments can resolve them. This book aims to provide an overview of state-of-the-art methods for both theoretical development and experimental techniques, with a focus on ultrafast molecular processes and electronic excitation of organic molecules. These fields are active and progress is being made, carried by the increasing speed of computation and the development of new light sources, most notably X-ray sources at large facilities. Alongside these two layers of theoretical development and experimental techniques is a third layer—model building. In this layer, model building tries to find similarities in seemingly unrelated experimental results and deepen our general knowledge of photoinduced processes. Often, progress is made not by cutting-edge techniques but rather by using well-established techniques with a great variety of molecules—this approach promises less glory but is just as important as the first two layers. Examples mentioned in the text are the Woodward–Hoffman rules and the dynamophore concept. All three layers are crucial to push our knowledge further and, eventually, to use it for developing new and more advanced optical devices.
| Author | : Raphael D. Levine |
| Publisher | : Cambridge University Press |
| Total Pages | : 574 |
| Release | : 2009-06-04 |
| Genre | : Technology & Engineering |
| ISBN | : 9781139442879 |
Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.
| Author | : Abderrazzak Douhal |
| Publisher | : World Scientific |
| Total Pages | : 854 |
| Release | : 2002-05-30 |
| Genre | : Science |
| ISBN | : 9814489336 |
This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological molecules, surfaces and nanostructures. At the same time it stresses the different ways to control the rates and pathways of reactive events in chemistry and biology. Particular emphasis is given to biological processes as an area where femtodynamics is becoming very useful for resolving the structural dynamics from techniques such as electron diffraction, and X-ray and IR spectroscopy. Finally, the latest developments in quantum control (in both theory and experiment) and the experimental pulse-shaping techniques are described.
| Author | : Hai-Lung Dai |
| Publisher | : World Scientific |
| Total Pages | : 1154 |
| Release | : 1995 |
| Genre | : Science |
| ISBN | : 9789810217495 |
Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.
