Author: Laurie Miller YoderPublisher:
ISBN:
Category :
Languages : en
Pages : 370
Book Description
Unimolecular Kinetics
Author: Publisher: Elsevier
ISBN: 012816218X
Category : Science
Languages : en
Pages : 544
Book Description
Unimolecular Kinetics: Part 2: Collisional Energy Transfer and the Master Equation, Volume 43 in Elsevier's Comprehensive Molecular Kinetics series, addresses collision energy transfer and the effects it has on gas phase reactions, particularly at low gas density. Such systems include combustion, industrial gas phase processes and atmospheric/environmental processes. The book also discusses The Master Equation to give a good overview of the mechanics underpinning unimolecular kinetics. This new volume will be of interest to researchers investigating gas phase processes which involve unimolecular reactions and the related intermolecular reactions. - Discusses collision energy transfer and the effects it has on gas phase reactions - Introduces stochastic techniques to energy transfer methods, allowing for an extension of the unimolecular theory beyond simple molecular dissociation - Draws an important connection between detailed reaction dynamic studies and the rate of coefficient determination
Encyclopedia of Chemical Physics and Physical Chemistry
Author: John H. MoorePublisher: CRC Press
ISBN: 1003803288
Category : Science
Languages : en
Pages : 986
Book Description
The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Introduction to Molecular Energy Transfer
Author: James YardleyPublisher: Elsevier
ISBN: 0323156037
Category : Science
Languages : en
Pages : 321
Book Description
Introduction to Molecular Energy Transfer intends to provide an elementary introduction to the subject of molecular energy transfer and relaxation. The book covers the foundation of molecular energy transfer such as quantum mechanics; the vibrational state of molecules; and vibrational energy transfer and the experimental methods for its study. Coverage also includes the different kinds of energy transfer in gases; vibrational relaxation in condensed phases; electronic states and interactions; electronic energy as a result of intermolecular interaction; radiationless electronic transition; and rotational energy transfer. The text is recommended for students, graduates, and researchers in the fields of physics and chemistry, especially those who would like to know more about molecular energy transfer.
Vibrational Dynamics Of Molecules
Author: Joel M BowmanPublisher: World Scientific
ISBN: 9811237921
Category : Science
Languages : en
Pages : 603
Book Description
Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Theoretical Aspects of Laser Radiation and Its Interaction with Atomic and Molecular Systems
Author: Charge and Energy Transfer Dynamics in Molecular Systems
Author: Volkhard MayPublisher: John Wiley & Sons
ISBN: 3527339787
Category : Science
Languages : en
Pages : 549
Book Description
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 methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing 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.
Theory of Chemical Reaction Dynamics
Author: Antonio LaganàPublisher: Springer Science & Business Media
ISBN: 1402021658
Category : Science
Languages : en
Pages : 498
Book Description
Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003
Charge and Energy Transfer Dynamics in Molecular Systems
Author: Volkhard MayPublisher: John Wiley & Sons
ISBN: 3527633812
Category : Science
Languages : en
Pages : 600
Book Description
This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
Author: Antonio LaganàPublisher: Springer Science & Business Media
ISBN: 9400909454
Category : Science
Languages : en
Pages : 436
Book Description
The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.
Author: Alexander Chimbayo