Theoretical Studies of Chemical Kinetics and Dynamics in Condensed Phases and Gases

Theoretical Studies of Chemical Kinetics and Dynamics in Condensed Phases and Gases
Author: Rui Lai
Publisher:
Total Pages: 0
Release: 2018
Genre: Chemical kinetics
ISBN: 9780355863956

Theoretical models have brought unprecedented views of chemical kinetics and dynamics. This dissertation presents the results of theoretical and computational studies on several molecular systems: enzyme reactions in aqueous solution and charged molecules (ions) mobility in He and N2 gases.

Theories of Molecular Reaction Dynamics

Theories of Molecular Reaction Dynamics
Author: Niels E. Henriksen
Publisher: Oxford University Press, USA
Total Pages: 391
Release: 2008
Genre: Science
ISBN: 0199203865

This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.

Gas-Phase Molecular Dynamics

Gas-Phase Molecular Dynamics
Author:
Publisher:
Total Pages:
Release: 2012
Genre:
ISBN:

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

Theoretical Methods in Condensed Phase Chemistry

Theoretical Methods in Condensed Phase Chemistry
Author: S.D. Schwartz
Publisher: Springer Science & Business Media
Total Pages: 324
Release: 2002-05-31
Genre: Science
ISBN: 9781402004100

This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.

Advances in Chemical Kinetics and Dynamics

Advances in Chemical Kinetics and Dynamics
Author: John R. Barker
Publisher: JAI Press
Total Pages: 310
Release: 1996-09
Genre:
ISBN: 9780762300570

This series aims to publish authoritative reviews of important new research on the rates, mechanisms and dynamics of chemical reactions. It includes reviews of work in gas phase, condensed phase, and on surfaces. It also features discussions of experiment, theory, and important applications.

Chemical Dynamics in Condensed Phases

Chemical Dynamics in Condensed Phases
Author: Abraham Nitzan
Publisher: Oxford University Press
Total Pages: 742
Release: 2006-04-06
Genre: Science
ISBN: 0198529791

Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.

Chemical Kinetics and Reaction Dynamics

Chemical Kinetics and Reaction Dynamics
Author: Santosh K. Upadhyay
Publisher: Springer Science & Business Media
Total Pages: 256
Release: 2007-04-29
Genre: Science
ISBN: 1402045476

Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Reaction Dynamics in Clusters and Condensed Phases

Reaction Dynamics in Clusters and Condensed Phases
Author: Joshua Jortner
Publisher: Springer Science & Business Media
Total Pages: 562
Release: 2012-12-06
Genre: Science
ISBN: 9401107866

The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.

The Theory of Chemical Reaction Dynamics

The Theory of Chemical Reaction Dynamics
Author: D.C. Clary
Publisher: Springer Science & Business Media
Total Pages: 420
Release: 2012-12-06
Genre: Science
ISBN: 940094618X

The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.

Gas-Phase Reactions

Gas-Phase Reactions
Author: V.N. Kondratiev
Publisher: Springer Science & Business Media
Total Pages: 254
Release: 2012-12-06
Genre: Science
ISBN: 3642676081

The present monograph appears after the death of Professor V. N. Kondratiev, one of those scientists who have greatly contributed to the foundation of contem porary gas kinetics. The most fundamental idea of chemical kinetics, put for ward at the beginning of the twentieth century and connected with names such as W. Nernst, M. Bodenstein, N. N. Semenov, and C. N. Hinshelwood, was that the complex chemical reactions are in fact a manifestation of a set of simpler elementary reactions involving but a small number of species. V. N. Kondratiev was one of the first to adopt this idea and to start investigations on the elementary chemical reactions proper. These investigations revealed explicitly that every elementary reaction in turn consisted of many elementary events usually referred to as elementary processes. It took some time to realize that an elementary reaction, represented in a very simple way by a macroscopic kinetic equation, can be described on a microscopic level by a generalized Boltzmann equation. Neverheless, up to the middle of the twentieth century, gas kinetics was mainly concerned with the interpretation of complex chemical reactions via a set of elementary reactions. But later on, the situation changed drastically. First, the conditions for reducing microscopic cquations to macroscopic ones were clearly set up. These are essentially based on the fact that the small perturbations of the Maxwell-Boltzmann distribution are caused by the reaction proper.