The Reaction Path in Chemistry: Current Approaches and Perspectives PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download The Reaction Path in Chemistry: Current Approaches and Perspectives PDF full book. Access full book title The Reaction Path in Chemistry: Current Approaches and Perspectives by D. Heidrich. Download full books in PDF and EPUB format.
Author: D. Heidrich
Publisher: Springer Science & Business Media
ISBN: 9401585393
Category : Science
Languages : en
Pages : 303
Get Book
Book Description
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.
Author: D. Heidrich
Publisher: Springer Science & Business Media
ISBN: 9401585393
Category : Science
Languages : en
Pages : 303
Get Book
Book Description
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.
Author: Jerzy Cioslowski
Publisher: Springer Science & Business Media
ISBN: 0306476320
Category : Science
Languages : en
Pages : 256
Get Book
Book Description
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.
Author: Jerzy Leszczynski
Publisher: World Scientific
ISBN: 9814492698
Category : Science
Languages : en
Pages : 336
Get Book
Book Description
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution. The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties. Contents:In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories (P Piecuch & K Kowalski)Computational Time-Dependent Two-Electron Theory and Long-Time Propagators (C A Weatherford)Self-Consistent Field Theory of Weakly Bonded Systems (E Gianinetti et al.)Aromatic DNA Base Stacking and H-Bonding (J Sponer et al.)Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems (T N Truong & D K Maity)Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An Ab Anitio Approach (J S Kwiatkowski & J Leszczynski) Readership: Graduate students and researchers in computational chemistry. Keywords:DNA;RNA;Base Stacking;Base Pairing;Ab Initio;Molecular Interactions;DFT;AMBER;Biomolecular Force Fields;Coupled ClustersReviews:“The breadth of subjects in this volume is such that almost everyone in the field of computational chemistry will find something of interest here … the reviews and articles that are included are all well-written and cover their subjects expertly and in great depth.”Journal of the American Chemical Society
Author: Alexander F. Sax
Publisher: Springer Science & Business Media
ISBN: 3642468799
Category : Science
Languages : en
Pages : 242
Get Book
Book Description
Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Author: Gábor Náray-Szabó
Publisher: Springer Science & Business Media
ISBN: 0306469340
Category : Science
Languages : en
Pages : 381
Get Book
Book Description
A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.
Author: Tamás Veszprémi
Publisher: Springer Science & Business Media
ISBN: 1461541891
Category : Science
Languages : en
Pages : 381
Get Book
Book Description
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Author: Paul G. Mezey
Publisher: Springer Science & Business Media
ISBN: 030646943X
Category : Science
Languages : en
Pages : 334
Get Book
Book Description
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.
Author: C. Sándorfy
Publisher: Springer Science & Business Media
ISBN: 0306469383
Category : Science
Languages : en
Pages : 512
Get Book
Book Description
The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically EMn/EM”150) Rydberg states. The former is aimed at spectral levels where Rydberg, valence-shell, and intermediate-type states interact, with a variety of photochemical consequences. The latter considers states extremely close to the ionization limit, from whereionization is possible with a very slight amount of additional energy. Recently developed techniques make it possible to produce ions in well-defined electronic, vibrational and rotational states, including states resulting from spin-orbit or Jahn-Teller splitting. It is then possible to study the structure and reactions of such state-selected ions as well as those of the corresponding neutral molecules. These techniques amount to badly needed high resolution photoelectron spectroscopy.
Author: Mohammad Reza Pahlavani
Publisher: BoD – Books on Demand
ISBN: 9535100599
Category : Science
Languages : en
Pages : 440
Get Book
Book Description
Quantum mechanics, shortly after invention, obtained applications in different area of human knowledge. Perhaps, the most attractive feature of quantum mechanics is its applications in such diverse area as, astrophysics, nuclear physics, atomic and molecular spectroscopy, solid state physics and nanotechnology, crystallography, chemistry, biotechnology, information theory, electronic engineering... This book is the result of an international attempt written by invited authors from over the world to response daily growing needs in this area. We do not believe that this book can cover all area of application of quantum mechanics but wish to be a good reference for graduate students and researchers.
Author: Benedetta Mennucci
Publisher: John Wiley & Sons
ISBN: 9780470515228
Category : Science
Languages : en
Pages : 636
Get Book
Book Description
This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
