Properties of Chemically Interesting Potential Energy Surfaces PDF Download
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Author: Dietmar Heidrich
Publisher: Springer Science & Business Media
ISBN: 3642934994
Category : Science
Languages : en
Pages : 193
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Book Description
Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Author: Dietmar Heidrich
Publisher: Springer Science & Business Media
ISBN: 3642934994
Category : Science
Languages : en
Pages : 193
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Book Description
Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Author: Alexander F. Sax
Publisher: Springer Science & Business Media
ISBN: 3642468799
Category : Science
Languages : en
Pages : 242
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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: Donald Truhlar
Publisher: Springer Science & Business Media
ISBN: 1475717350
Category : Science
Languages : en
Pages : 859
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Book Description
The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Author: K. P. Lawley
Publisher: John Wiley & Sons
ISBN: 047014307X
Category : Science
Languages : en
Pages : 618
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Book Description
Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.
Author: D. Heidrich
Publisher: Springer Science & Business Media
ISBN: 9401585393
Category : Science
Languages : en
Pages : 303
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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: W. Jakubetz
Publisher: Springer Science & Business Media
ISBN: 3642565115
Category : Science
Languages : en
Pages : 206
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Book Description
Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: A.J. Coleman
Publisher: Springer Science & Business Media
ISBN: 9783540671480
Category : Science
Languages : en
Pages : 300
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Book Description
The authors demonstrate that the essential information about order in, and energy levels of physical systems is encapsulated in the second order reduced density matrix. They have discovered an algorithm to obtain a reasonable accurate expression for the 2-matrix of an N-particle state to make nearly all properties of matter which are of interest to chemists and physicists accessible.
Author: Tanmoy Chakraborty
Publisher: CRC Press
ISBN: 1351170953
Category : Science
Languages : en
Pages : 720
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Book Description
This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.
Author: Björn O. Roos
Publisher: Springer Science & Business Media
ISBN: 364257890X
Category : Science
Languages : en
Pages : 342
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Book Description
The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
