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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 Surface Properties, Volume 95 by : Ilya Prigogine
Download or read book Surface Properties, Volume 95 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of surfaces has experienced dramatic growth over the past decade. Now, the editors of the internationally celebrated series Advances in Chemical Physics have brought together in this self-contained, special topic volume contributions from leading researchers in the field treating some of the most crucial aspects of the experimental and theoretical study of surfaces. This work delves into such core issues as: * Kinetics and dynamics of hydrogen adsorption on silicon surfaces. * Potential energy surfaces of transition- metal-catalyzed chemical reactions. * High-resolution helium atom scattering as a proof of surface vibrations. * Ordering and phase transitions in adsorbed monolayers of diatomic molecules. * The influence of dimensionality on static and dynamic properties of a system. * New applications to fields as varied as catalysts and the passage of molecules through membranes. This valuable resource provides important insights into the current state of knowledge about surface properties. Prigogine and Rice's latest work will stimulate the imagination and motivate the exploration of other aspects of this fascinating subject.
Book Synopsis Potential Energy Hypersurfaces by : Paul G. Mezey
Download or read book Potential Energy Hypersurfaces written by Paul G. Mezey and published by Elsevier Publishing Company. This book was released on 1987 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The importance of the potential surface model has led naturally to a large number of studies on the subject, where the emphasis has usually been placed on lower dimensional problems, such as the reaction dynamics of diatomic to four-atom systems, or conformational problems restricted to few internal rotations. The purposes and methods of this book are, however, somewhat different from those of most studies on potential surface problems. The emphasis here is placed on those fundamental properties of potential energy hypersurfaces that are general for higher dimensions, that is, for larger molecules. The study of these properties requires some of the tools of global analysis that are not among the routine mathematical techniques of quantum chemists: topology, homotopy, and homology. This book provides the reader with an introduction to the fundamentals and to some of the more recent developments in the theory of potential energy hypersurfaces. The text is fairly self-contained. It requires no previous mathematical knowledge from the reader beyond that needed in an undergraduate quantum chemistry course.
Book Synopsis Advances in Chemical Physics, Surface Properties by : I. Prigogine
Download or read book Advances in Chemical Physics, Surface Properties written by I. Prigogine and published by Wiley-Interscience. This book was released on 2006-12-01 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of surfaces has experienced dramatic growth over the past decade. Now, the editors of the internationally celebrated series Advances in Chemical Physics have brought together in this self-contained, special topic volume contributions from leading researchers in the field treating some of the most crucial aspects of the experimental and theoretical study of surfaces. This work delves into such core issues as: * Kinetics and dynamics of hydrogen adsorption on silicon surfaces. * Potential energy surfaces of transition- metal-catalyzed chemical reactions. * High-resolution helium atom scattering as a proof of surface vibrations. * Ordering and phase transitions in adsorbed monolayers of diatomic molecules. * The influence of dimensionality on static and dynamic properties of a system. * New applications to fields as varied as catalysts and the passage of molecules through membranes. This valuable resource provides important insights into the current state of knowledge about surface properties. Prigogine and Rice's latest work will stimulate the imagination and motivate the exploration of other aspects of this fascinating subject.
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.
Book Synopsis Lecture Notes in Quantum Chemistry by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method
Book Synopsis Lecture Notes in Quantum Chemistry II by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry II written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
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.
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.
