1st Edition

Transition State
A Theoretical Approach

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ISBN 9789056992163
Published July 22, 1999 by CRC Press
328 Pages

USD $260.00

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Book Description

The transition state is the critical configuration of a reaction system situated at the highest point of the most favorable reaction path on the potential-energy surface, its characteristics governing the dynamic behavior of reacting systems decisively. This text presents an accurate survey of current theoretical investigations of chemical reactions, with a focus on the nature of the transition state. Its scope ranges from general basic theories associated with the transition states, to their computer-assisted applications, through to a number of reactions in a state-of-the-art fashion. It covers various types of gas-phase elementary reactions, as well as some specific types of chemical processes taking place in the liquid phase. Also investigated is the recently developing transition state spectroscopy. This text will not only serve as a contemporary reference book on the concept of the transition state, but will also assist the readers in gaining valuable key principles regarding the essence of chemical kinetics and dynamics.

Table of Contents

1. Determination of Transition State Structures on Potential Surfaces 2. Transition State Theoretical Calculations of the Canonical Rate Constants for Bimolecular Reactions 3. Development of the Microcanonical Statistical Rate Theory for Unimolecular Reactions 4. Intracluster Reaction Dynamics of Ar4+ 5. Transition State for Chemical Reactions in Solution 6. Structures and Reactions of Compounds Containing Heavier Main Group Elements
7. Transition States in Organometallic Reactions 8. Chemical Reaction Dynamics and Potential Ridge: Beyond the Transition State 9. Differential Geometry in Chemical Reaction Dynamics 10. Molecular Symmetry and Transition State 11. Toward Transition State Spectroscopy: Experimental Approaches Using Weakly Bonded Clusters 12.
Relativistic Effects on Transition State Structures and Properties: Transition State Spectroscopy of IHI and BrHI 13.
A Time-Dependent Theoretical Approach to Transition State Spectroscopy 14. Scattering Theory for Photodetachment and Molecular Dissociation as a Direct Probe of Transition State

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Fueno, Takayuki