Potential Energy Surfaces and Dynamics Calculations

Potential Energy Surfaces and Dynamics Calculations

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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 qit is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. q However they also recorded that they qbelieve[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.W. CONCLUSIONS Dynamic resonances in chemical reactions were first predicted by accurate ab initio collinear ... Experiments guided by these calculations have started to give indications that this phenomenon does indeed exist. This is ... 22: 881 (1971); (b) R. D. Levine and S. a€“F. Wu, Resonances in reactive collisions: Computational study of the H + H2 collision, Chem. Phys. Lett. 11: 557 (1971). 3.

Title:Potential Energy Surfaces and Dynamics Calculations
Author: Donald Truhlar
Publisher:Springer Science & Business Media - 2013-11-11

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