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Properties Of Chemically Interesting Potential Energy Surfaces
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Book Synopsis Properties of Chemically Interesting Potential Energy Surfaces by : Dietmar Heidrich
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald Truhlar
Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Potential Energy Surfaces by : Alexander F. Sax
Download or read book Potential Energy Surfaces written by Alexander F. Sax and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Exploration on Quantum Chemical Potential Energy Surfaces by : Koichi Ohno
Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.
Book Synopsis Research in Atomic Structure by : S. Fraga
Download or read book Research in Atomic Structure written by S. Fraga and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Impressive advances have been made in the study of atomic structures, at both the experimental and theoretical levels. And yet, the scarcity of information on atomic energy levels is evident At the same time there exists a need for data, because of the developments in such diverse fields as astrophysics and plasma and laser research, all of them of fundamental importance as well as practical impact. This project of research in atomic structure, consisting of three components (formulation, computer program, and numerical results), constitutes a basic and comprehensive work with a variety of uses. In its most practical application, it will yield a rather accurate prediction of the energy levels of any atomic system, of use per se or in the interpretation and confirmation of experimental results. On the other hand, it will also be of use in the comparative study of the appropriateness of the various levels of approximation and as a point of reference.
Book Synopsis Transport, Relaxation, and Kinetic Processes in Electrolyte Solutions by : Pierre Turq
Download or read book Transport, Relaxation, and Kinetic Processes in Electrolyte Solutions written by Pierre Turq and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: The presence of freely moving charges gives peculiar properties to electrolyte solutions, such as electric conductance, charge transfer, and junction potentials in electrochemical systems. These charges play a dominant role in transport processes, by contrast with classical equilibrium thermodynamics which considers the electrically neutral electrolyte compounds. The present status of transport theory does not permit a first prin ciples analys1s of all transport phenomena with a detailed model of the relevant interactions. Host of the models are still unsufficient for real systems of reasonable complexity. The Liouville equation may be adapted with some Brownian approximations to problems of interact ing solute particles in a continuum (solvent>; however, keeping the Liouville level beyond the limiting laws is an unsolvable task. Some progress was made at the Pokker-Planck level; however, despite a promising start, this theory in its actual form is still unsatis factory for complex systems involving many ions and chemical reac tions. A better approach is provided by the so-called Smoluchowski level in which average velocities are used, but there the hydrodyna mic interactions produce some difficulties. The chemist or chemical engineer, or anyone working with complex electrolyte solutions in applied research wants a general representa tion of the transport phenomena which does not reduce the natural complexity of the multicomponent systems. Reduction of the natural complexity generally is connected with substantial changes of the systems.
Book Synopsis Overlap Determinant Method in the Theory of Pericyclic Reactions by : Robert Ponec
Download or read book Overlap Determinant Method in the Theory of Pericyclic Reactions written by Robert Ponec and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.
Book Synopsis Evolution of Size Effects in Chemical Dynamics, Volume 70, Part 1 by : Ilya Prigogine
Download or read book Evolution of Size Effects in Chemical Dynamics, Volume 70, Part 1 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Book Synopsis Potential Energy Surfaces by : K. P. Lawley
Download or read book Potential Energy Surfaces written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :Zvonimir B. Maksić Publisher :Springer Science & Business Media ISBN 13 :9783540522522 Total Pages :668 pages Book Rating :4.5/5 (225 download)
Book Synopsis Theoretical Models of Chemical Bonding by : Zvonimir B. Maksić
Download or read book Theoretical Models of Chemical Bonding written by Zvonimir B. Maksić and published by Springer Science & Business Media. This book was released on 1991 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: The state-of-the-art in contemporary theoretical chemistry is presented in this 4-volume set with numerous contributions from the most highly regarded experts in their field. It provides a concise introduction and critical evaluation of theoretical approaches in relation to experimental evidence.
Book Synopsis Theoretical Models of Chemical Bonding by : Zvonimir B. Maksic
Download or read book Theoretical Models of Chemical Bonding written by Zvonimir B. Maksic and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 643 pages. Available in PDF, EPUB and Kindle. Book excerpt: The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. Only when we reach such an understanding - that is to say when we are able to separate the relevant from the irrelevant, will the phenomena no longer appear complex, but intelectually transparent. This statement, which is generally valid, reflects the very essence ofmodelling in the quantum theory of matter, on the molecular level in particular. Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. Further, physically justified simplificqtions enable studies of the otherwise intractable systems and/or phenomena. Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In this volume the electronic structure and properties of molecules are considered in depth. Particular attention is focused on the nature of intramolecular interactions which in turn are revealed by various types ofmolecular spectroscopy. Emphasis is put on the conceptual and interpretive aspects of the theory in line with the general philosophy adopted in the series.
Book Synopsis Noble Gas Chemistry by : Felice Grandinetti
Download or read book Noble Gas Chemistry written by Felice Grandinetti and published by John Wiley & Sons. This book was released on 2018-06-22 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: Authored by one of the world's leading experts in the chemistry of lighter noble gases, this comprehensive monograph fills the need for an up-to-date review of the diverse experimental techniques and theoretical methods currently in practice. After reviewing the experiments breaking the paradigm of "non-reactive" noble gases, the physico-chemical background is introduced. Besides the emphasis on gas phase reactions, the author presents other relevant systems, such as chemistry in the bulk phase, under high pressure, and cold matrices. The discussion of gas-phase chemistry of the noble gases covers neutral and ionic compounds, diatomic molecules, complexes with small molecules and metal compounds, up to large clusters.
Book Synopsis Soft Computing in Chemical and Physical Sciences by : Kanchan Sarkar
Download or read book Soft Computing in Chemical and Physical Sciences written by Kanchan Sarkar and published by CRC Press. This book was released on 2017-11-06 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book can be regarded as 'Soft computing for physicists and chemists self-taught'. It prepares the readers with a solid background of soft computing and how to adapt soft computing techniques to problem solving in physical and chemical research. Soft computing methods have been little explored by researchers in physical and chemical sciences primarily because of the absence of books that bridge the gap between the traditional computing paradigm pursued by researchers in science and the new soft computing paradigm that has emerged in computer science. This book is the interface between these primary sources and researchers in physics and chemistry.
Download or read book Symmetry written by István Hargittai and published by Elsevier. This book was released on 2014-05-23 with total page 1068 pages. Available in PDF, EPUB and Kindle. Book excerpt: International Series in Modern Applied Mathematics and Computer Science, Volume 10: Symmetry: Unifying Human Understanding provides a tremendous scope of "symmetry, covering subjects from fractals through court dances to crystallography and literature. This book discusses the limits of perfection, symmetry as an aesthetic factor, extension of the Neumann-Minnigerode-Curie principle, and symmetry of point imperfections in solids. The symmetry rules for chemical reactions, matching and symmetry of graphs, mosaic patterns of H. J. Woods, and bilateral symmetry in insects are also elaborated. This text likewise covers the crystallographic patterns, Milton's mathematical symbol of theodicy, symmetries of soap films, and gapon formalism. This volume is a good source for researchers and specialists concerned with symmetry.
Book Synopsis Computational Chemistry by : David Young
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Potential Energy Functions by : John N. Murrell
Download or read book Molecular Potential Energy Functions written by John N. Murrell and published by . This book was released on 1984 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.
Book Synopsis Physical Chemistry for the Biosciences by : Raymond Chang
Download or read book Physical Chemistry for the Biosciences written by Raymond Chang and published by University Science Books. This book was released on 2005-02-11 with total page 706 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is ideal for use in a one-semester introductory course in physical chemistry for students of life sciences. The author's aim is to emphasize the understanding of physical concepts rather than focus on precise mathematical development or on actual experimental details. Subsequently, only basic skills of differential and integral calculus are required for understanding the equations. The end-of-chapter problems have both physiochemical and biological applications.
