The Reaction Path In Chemistry Current Approaches And Perspectives
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The Reaction Path In Chemistry Current Approaches And Perspectives
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Author : D. Heidrich
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
The Reaction Path In Chemistry Current Approaches And Perspectives written by D. Heidrich and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.
Quantum Mechanical Prediction Of Thermochemical Data
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Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Quantum Mechanical Prediction Of Thermochemical Data written by Jerzy Cioslowski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.
Transition State
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Author : Takayuki Fueno
language : en
Publisher: CRC Press
Release Date : 2019-08-16
Transition State written by Takayuki Fueno and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-16 with Science categories.
The transition state is the critical configuration of a reaction system situated at the highest point of the most favorable reaction path on the potential-energy surface, its characteristics governing the dynamic behavior of reacting systems decisively. This text presents an accurate survey of current theoretical investigations of chemical reactions, with a focus on the nature of the transition state. Its scope ranges from general basic theories associated with the transition states, to their computer-assisted applications, through to a number of reactions in a state-of-the-art fashion. It covers various types of gas-phase elementary reactions, as well as some specific types of chemical processes taking place in the liquid phase. Also investigated is the recently developing transition state spectroscopy. This text will not only serve as a contemporary reference book on the concept of the transition state, but will also assist the readers in gaining valuable key principles regarding the essence of chemical kinetics and dynamics.
Computational Chemistry
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Author : David Young
language : en
Publisher: John Wiley & Sons
Release Date : 2004-04-07
Computational Chemistry written by David Young and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-07 with Science categories.
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Advances In Density Functional Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 1998-10-27
Advances In Density Functional Theory written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-10-27 with Science categories.
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
Femtochemistry And Femtobiology Ultrafast Dynamics In Molecular Science
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Author : Abderrazzak Douhal
language : en
Publisher: World Scientific
Release Date : 2002-05-30
Femtochemistry And Femtobiology Ultrafast Dynamics In Molecular Science written by Abderrazzak Douhal and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-05-30 with Science categories.
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.
Electron Spin And Momentum Densities And Chemical Reactivity
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Author : Paul G. Mezey
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Electron Spin And Momentum Densities And Chemical Reactivity written by Paul G. Mezey and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.
Encyclopedia Of Chemical Physics And Physical Chemistry
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Author : John H. Moore
language : en
Publisher: CRC Press
Release Date : 2023-07-03
Encyclopedia Of Chemical Physics And Physical Chemistry written by John H. Moore and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-03 with Science categories.
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.
The Mountain Pass Theorem
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Author : Youssef Jabri
language : en
Publisher: Cambridge University Press
Release Date : 2003-09-15
The Mountain Pass Theorem written by Youssef Jabri and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-09-15 with Mathematics categories.
This 2003 book presents min-max methods through a study of the different faces of the celebrated Mountain Pass Theorem (MPT) of Ambrosetti and Rabinowitz. The reader is led from the most accessible results to the forefront of the theory, and at each step in this walk between the hills, the author presents the extensions and variants of the MPT in a complete and unified way. Coverage includes standard topics, but it also covers other topics covered nowhere else in book form: the non-smooth MPT; the geometrically constrained MPT; numerical approaches to the MPT; and even more exotic variants. Each chapter has a section with supplementary comments and bibliographical notes, and there is a rich bibliography and a detailed index to aid the reader. The book is suitable for researchers and graduate students. Nevertheless, the style and the choice of the material make it accessible to all newcomers to the field.
Ultrafast Phenomena Xii
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Author : T. Elsaesser
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Ultrafast Phenomena Xii written by T. Elsaesser and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
This volume is a collection of papers presented at the Twelfth International Conference on Ultrafast Phenomena held at Charleston, SC, from July 9 to 13, 2000. The Ultrafast Phenomena Conferences are held every two years and provide a forum for discussion of the latest results in ultrafast optics and their applications in science and engineering. A total of more than 200 papers was presented, reporting progress in the technology of generating and characterizing ultrashort pulses, including new techniques for shortening the duration of laser pulses, for stabilizing their absolute phase, and for improving tunability over broad wavelength ranges, output powers and peak intensities. Ultrafast spectroscopy, including techniques like time-resolved X-ray diffrac tion and two-dimensional spectroscopy, continues to give new insights into fundamental processes in physics, chemistry and biology. Control and opti mization of the outcome of ultrafast processes represent another important field of research. There is an increasing number of applications of ultrafast techniques, for instance in material diagnostics and processing and in imag ing and microscopy. The enthusiasm of the participants, among them many students, the high quality of the papers and the nice conference site made the conference successful and pleasant.