Potential Energy Surfaces and Dynamics Calculations

Name: Potential Energy Surfaces and Dynamics Calculations
Brand: Springer-Verlag New York Inc.
SKU: 9781475717372
Price: 105.06 EUR
Availability: InStock

for Chemical Reactions and Molecular Energy Transfer

Автор: Donald Truhlar

Език:

Корици: С меки корици

Издател: Springer-Verlag New York Inc.

Наличност: Външен склад

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105.06 € 205.48 лв

The present volume is concerned with two of the central questions of chemical dynamics. What do we k...

Информация за книгата

Автор

Donald Truhlar

Език

Английски език

Корици

Книга - С меки корици

Издадена

2013

страници

866

EAN

9781475717372

ISBN

1475717377

Enbook ID

02254077

Издател

Springer-Verlag New York Inc.

Теглоt

1648

Размери

264 x 187 x 52

Пълно описание

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

Информация за книгата

Пълно описание

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