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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 | : Jonas Larson |
| Publisher | : Springer Nature |
| Total Pages | : 168 |
| Release | : 2020-01-31 |
| Genre | : Science |
| ISBN | : 3030348822 |
This concise book introduces and discusses the basic theory of conical intersections with applications in atomic, molecular and condensed matter physics. Conical intersections are linked to the energy of quantum systems. They can occur in any physical system characterized by both slow and fast degrees of freedom - such as e.g. the fast electrons and slow nuclei of a vibrating and rotating molecule - and are important when studying the evolution of quantum systems controlled by classical parameters. Furthermore, they play a relevant role for understanding the topological properties of condensed matter systems. Conical intersections are associated with many interesting features, such as a breakdown of the Born-Oppenheimer approximation and the appearance of nontrivial artificial gauge structures, similar to the Aharonov-Bohm effect. Some applications presented in this book include - Molecular Systems: some molecules in nonlinear nuclear configurations undergo Jahn-Teller distortions under which the molecule lower their symmetry if the electronic states belong to a degenerate irreducible representation of the molecular point group. - Solid State Physics: different types of Berry phases associated with conical intersections can be used to detect topologically nontrivial states of matter, such as topological insulators, Weyl semi-metals, as well as Majorana fermions in superconductors. - Cold Atoms: the motion of cold atoms in slowly varying inhomogeneous laser fields is governed by artificial gauge fields that arise when averaging over the fast internal degrees of freedom of the atoms. These gauge fields can be Abelian or non-Abelian, which opens up the possibility to create analogs to various relativistic effects at low speed.
| 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 | : 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 | : Michael Baer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 824 |
| Release | : 2003-04-14 |
| Genre | : Science |
| ISBN | : 0471461512 |
Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
| Author | : Alfred Shapere |
| Publisher | : World Scientific |
| Total Pages | : 527 |
| Release | : 1989-07-01 |
| Genre | : Mathematics |
| ISBN | : 981450758X |
During the last few years, considerable interest has been focused on the phase that waves accumulate when the equations governing the waves vary slowly. The recent flurry of activity was set off by a paper by Michael Berry, where it was found that the adiabatic evolution of energy eigenfunctions in quantum mechanics contains a phase of geometric origin (now known as ‘Berry's phase’) in addition to the usual dynamical phase derived from Schrödinger's equation. This observation, though basically elementary, seems to be quite profound. Phases with similar mathematical origins have been identified and found to be important in a startling variety of physical contexts, ranging from nuclear magnetic resonance and low-Reynolds number hydrodynamics to quantum field theory. This volume is a collection of original papers and reprints, with commentary, on the subject.
| Author | : Björn O. Roos |
| Publisher | : John Wiley & Sons |
| Total Pages | : 240 |
| Release | : 2016-08-08 |
| Genre | : Science |
| ISBN | : 0470633468 |
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
| Author | : Horst Köppel |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 912 |
| Release | : 2009-12-08 |
| Genre | : Science |
| ISBN | : 3642034322 |
The Jahn-Teller effect continues to be a paradigm for structural instabilities and molecular dynamical processes. This volume provides a survey of the current Jahn-Teller interactions at the interface of quantum chemistry and condensed matter physics.
| Author | : Ulrich Weiss |
| Publisher | : World Scientific |
| Total Pages | : 587 |
| Release | : 2012 |
| Genre | : Mathematics |
| ISBN | : 9814374911 |
Starting from first principles, this book introduces the fundamental concepts and methods of dissipative quantum mechanics and explores related phenomena in condensed matter systems. Major experimental achievements in cooperation with theoretical advances have brightened the field and brought it to the attention of the general community in natural sciences. Nowadays, working knowledge of dissipative quantum mechanics is an essential tool for many physicists. This book -- originally published in 1990 and republished in 1999 and and 2008 as enlarged second and third editions -- delves significantly deeper than ever before into the fundamental concepts, methods and applications of quantum dissipative systems.This fourth edition provides a self-contained and updated account of the quantum mechanics of open systems and offers important new material including the most recent developments. The subject matter has been expanded by about fifteen percent. Many chapters have been completely rewritten to better cater to both the needs of newcomers to the field and the requests of the advanced readership. Two chapters have been added that account for recent progress in the field. This book should be accessible to all graduate students in physics. Researchers will find this a rich and stimulating source.
| 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.
