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Potential Energy Surfaces and Dynamics Calculations: For Chemical Reactions and Molecular Energy Transfer - Hardcover
Inhaltsangabe
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.
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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.
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Potential Energy Surfaces and Dynamics Calculations. For Chemical Reactions and Molecular Energy Transfer.
Verlag:
Plenum Press, New York and London, 1981
ISBN 10: 0306407558
ISBN 13: 9780306407550
Gebraucht
Hardcover
Anbieter: Antiquariat Silvanus - Inhaber Johannes Schaefer, Ahrbrück, Deutschland
Verkäuferbewertung 5 von 5 Sternen
XII, 866 Seiten mit zahlreichen Abbildungen, Die Originalausgabe, kein Nachdruck. The original edition, not a reprint. 0306407558 Sprache: Englisch Gewicht in Gramm: 1680 Groß 8°, Original-Pappband (Hardcover), Bibliotheks-Exemplar mit leichten Rückständen vom Rückenschild, Stempel auf Vorsatz, Titel und innen, insgesamt gutes und innen sauberes Exemplar, (library sample in good condition), Bestandsnummer des Verkäufers 57436
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