Introduction To Nonadiabatic Dynamics PDF Download
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Author | : Nakamura Hiroki |
Publisher | : World Scientific |
Total Pages | : 396 |
Release | : 2019-09-26 |
Genre | : Science |
ISBN | : 9811203431 |
Download Introduction To Nonadiabatic Dynamics Book in PDF, ePub and Kindle
Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Author | : Hiroki Nakamura |
Publisher | : World Scientific |
Total Pages | : 515 |
Release | : 2012 |
Genre | : Science |
ISBN | : 9814329789 |
Download Nonadiabatic Transition Book in PDF, ePub and Kindle
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Author | : Leticia González |
Publisher | : John Wiley & Sons |
Total Pages | : 52 |
Release | : 2021-02-01 |
Genre | : Science |
ISBN | : 1119417759 |
Download Quantum Chemistry and Dynamics of Excited States Book in PDF, ePub and Kindle
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 | : Donald Leo Thompson |
Publisher | : World Scientific |
Total Pages | : 764 |
Release | : 1998 |
Genre | : Science |
ISBN | : 9789810233426 |
Download Modern Methods for Multidimensional Dynamics Computations in Chemistry Book in PDF, ePub and Kindle
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Author | : Robert E. Wyatt |
Publisher | : Springer Science & Business Media |
Total Pages | : 425 |
Release | : 2006-05-28 |
Genre | : Mathematics |
ISBN | : 0387281452 |
Download Quantum Dynamics with Trajectories Book in PDF, ePub and Kindle
This is a rapidly developing field to which the author is a leading contributor New methods in quantum dynamics and computational techniques, with applications to interesting physical problems, are brought together in this book Useful to both students and researchers
Author | : Duncan W. Bruce |
Publisher | : John Wiley & Sons |
Total Pages | : 455 |
Release | : 2011-04-04 |
Genre | : Technology & Engineering |
ISBN | : 1119972957 |
Download Molecular Materials Book in PDF, ePub and Kindle
“... the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials
Author | : Anders Nilsson |
Publisher | : Elsevier |
Total Pages | : 533 |
Release | : 2011-08-11 |
Genre | : Science |
ISBN | : 0080551912 |
Download Chemical Bonding at Surfaces and Interfaces Book in PDF, ePub and Kindle
Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
Author | : Arnaldo Donoso |
Publisher | : |
Total Pages | : 302 |
Release | : 1999 |
Genre | : Adiabatic invariants |
ISBN | : |
Download Semiclassical Nonadiabatic Dynamics Using Classical Trajectories Book in PDF, ePub and Kindle
Author | : Chaoyuan Zhu |
Publisher | : Springer Nature |
Total Pages | : 280 |
Release | : |
Genre | : |
ISBN | : 981974296X |
Download Semiclassical Nonadiabatic Molecular Dynamics Book in PDF, ePub and Kindle
Author | : |
Publisher | : |
Total Pages | : 11 |
Release | : 2008 |
Genre | : |
ISBN | : |
Download Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods Book in PDF, ePub and Kindle
In the late 1970's Meyer and Miller (MM) [J. Chem. Phys. 70, 3214 (1979)] presented a classical Hamiltonian corresponding to a finite set of electronic states of a molecular system (i.e., the various potential energy surfaces and their couplings), so that classical trajectory simulations could be carried out treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamical framework (i.e., by classical mechanics), thereby describing non-adiabatic dynamics in a more unified manner. Much later Stock and Thoss (ST) [Phys. Rev. Lett. 78, 578 (1997)] showed that the MM model is actually not a 'model', but rather a 'representation' of the nuclear-electronic system; i.e., were the MMST nuclear-electronic Hamiltonian taken as a Hamiltonian operator and used in the Schroedinger equation, the exact (quantum) nuclear-electronic dynamics would be obtained. In recent years various initial value representations (IVRs) of semiclassical (SC) theory have been used with the MMST Hamiltonian to describe electronically non-adiabatic processes. Of special interest is the fact that though the classical trajectories generated by the MMST Hamiltonian (and which are the 'input' for an SC-IVR treatment) are 'Ehrenfest trajectories', when they are used within the SC-IVR framework the nuclear motion emerges from regions of non-adiabaticity on one potential energy surface (PES) or another, and not on an average PES as in the traditional Ehrenfest model. Examples are presented to illustrate and (hopefully) illuminate this behavior.