Overview

The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory ('direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences.

Full Product Details

Author:   D. Heidrich
Publisher:   Springer
Imprint:   Springer
Edition:   Softcover reprint of hardcover 1st ed. 1995
Volume:   16
Dimensions:   Width: 15.50cm , Height: 1.60cm , Length: 23.50cm
Weight:   0.480kg
ISBN:  

9789048145867

ISBN 10:   9048145864
Pages:   300
Publication Date:   09 December 2010
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Manufactured on demand  
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Table of Contents

An Introduction to the Nomenclature and Usage of the Reaction Path Concept.- From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules.- Loose Definitions of Reaction Paths.- Role and Treatment of Zero Eigenvalues of Rotation in the Cartesian Force Constant Matrix along Reaction Path.- The Invariance of the Reaction Path Description in any Coordinate System.- Second-Order Methods for the Optimization of Molecular Potential Energy Surfaces.- Gradient Extremals and their Relation to the Minimum Energy Path.- Density Functional Theory — Calculations of Potential Energy Surfaces and Reaction Paths.- Using the Reaction Path Concept to Obtain Rate Constants from ab initio Calculations.- Direct Dynamics Method for the Calculation of Reaction Rates.- Ab initio Studies of Reaction Paths in Excited-State Hydrogen Transfer Processes.- Viewing the Reaction Path with the Help of Time-Resolved Femtosecond Spectroscopy.

Reviews

' ... will be of use to any chemist with a desire to know about how chemical reactions are described in detail. It is especially useful for the computationally minded researcher who wants to go beyond the standard description of chemical reactions in terms of structures of reactant(s), transition state, and product(s).' Journal of the American Chemical Society, 119:6 (1997)

' ... will be of use to any chemist with a desire to know about how chemical reactions are described in detail. It is especially useful for the computationally minded researcher who wants to go beyond the standard description of chemical reactions in terms of structures of reactant(s), transition state, and product(s).' Journal of the American Chemical Society, 119:6 (1997)

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