Calculation and Characterization of Molecular Potential Energy Surfaces PDF Download
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Author: Thom H. Dunning
Publisher: JAI Press(NY)
ISBN:
Category : Science
Languages : en
Pages : 288
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Book Description
The field of organic chemistry has developed dramatically during the past forty years. This collection includes many of the important areas of current research interest. It is devoted to one of the subfields of theoretical and computational chemistry which continues to provide "grand challenges" as well as unprecedented opportunities - the electronic structure of molecules.
Author: Thom H. Dunning
Publisher: JAI Press(NY)
ISBN:
Category : Science
Languages : en
Pages : 288
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Book Description
The field of organic chemistry has developed dramatically during the past forty years. This collection includes many of the important areas of current research interest. It is devoted to one of the subfields of theoretical and computational chemistry which continues to provide "grand challenges" as well as unprecedented opportunities - the electronic structure of molecules.
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: 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: Antonio Laganà
Publisher: Springer Science & Business Media
ISBN: 9400909454
Category : Science
Languages : en
Pages : 436
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Book Description
The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.
Author:
Publisher: Elsevier
ISBN: 9780080545905
Category : Science
Languages : en
Pages : 345
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Book Description
Advances in Molecular Structure Research
Author: Poul Jørgensen
Publisher: Springer Science & Business Media
ISBN: 9400945841
Category : Science
Languages : en
Pages : 337
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Book Description
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative merits of various strategies for deriving the requisite analyti cal expressions, for computing necessary integral derivatives and wave function parameter derivatives, and for efficiently coding these expres sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientists who have been instrumen tal in bringing this field to fruition as well as eminent scientists who have broad knowledge and experience in quantum chemistry in general.
Author: M.A. Duncan
Publisher: Elsevier
ISBN: 9780080545073
Category : Science
Languages : en
Pages : 231
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Book Description
Spectroscopy and Structure
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126086
Category : Science
Languages : en
Pages : 302
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Book Description
This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126191
Category : Science
Languages : en
Pages : 364
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Book Description
THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
