Skip to main content
SpringerLink
Log in

The Reaction Path in Chemistry: Current Approaches and Perspectives

  • Book
  • © 1995

Overview

Editors:
  1. Dietmar Heidrich

    1. Fakultät für Chemie und Mineralogie, Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Understanding Chemical Reactivity (UCRE, volume 16)

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 129.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (12 chapters)

  1. Front Matter

    Pages i-x
    Download chapter PDF

  2. An Introduction to the Nomenclature and Usage of the Reaction Path Concept

    • Dietmar Heidrich
    Pages 1-10

  3. From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules

    • Paul G. Mezey
    Pages 11-38

  4. Loose Definitions of Reaction Paths

    • Xavier Chapuisat
    Pages 39-75

  5. Role and Treatment of Zero Eigenvalues of Rotation in the Cartesian Force Constant Matrix Along Reaction Path

    • Akitomo Tachibana, Toshihiro Iwai
    Pages 77-94

  6. The Invariance of the Reaction Path Description in Any Coordinate System

    • Wolfgang Quapp
    Pages 95-107

  7. Second-Order Methods for the Optimization of Molecular Potential Energy Surfaces

    • Trygve Helgaker, Kenneth Ruud, Peter R. Taylor
    Pages 109-136

  8. Gradient Extremals and Their Relation to the Minimum Energy Path

    • Wolfgang Quapp, Olaf Imig, Dietmar Heidrich
    Pages 137-160

  9. Density Functional Theory, Calculations of Potential Energy Surfaces and Reaction Paths

    • Gotthard Seifert, Kerstin Krüger
    Pages 161-189

  10. Using the Reaction Path Concept to Obtain Rate Constants From ab initio Calculations

    • Alan D. Isaacson
    Pages 191-228

  11. Direct Dynamics Method for the Calculation of Reaction Rates

    • Donald G. Truhlar
    Pages 229-255

  12. Ab initio Studies of Reaction Paths in Excited-State Hydrogen-Transfer Processes

    • Andrzej L. Sobolewski, Wolfgang Domcke
    Pages 257-282

  13. Viewing the Reaction Path with the Help of Time-Resolved Femtosecond Spectroscopy

    • Christoph Meier, Volker Engel
    Pages 283-294

  14. Back Matter

    Pages 295-299
    Download chapter PDF
Back to top

Keywords

About this book

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.

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)

Editors and Affiliations

  • Fakultät für Chemie und Mineralogie, Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

    Dietmar Heidrich

Bibliographic Information

  • Book Title: The Reaction Path in Chemistry: Current Approaches and Perspectives

  • Editors: Dietmar Heidrich

  • Series Title: Understanding Chemical Reactivity

  • DOI: https://doi.org/10.1007/978-94-015-8539-2

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1995

  • Hardcover ISBN: 978-0-7923-3589-4Published: 31 August 1995

  • Softcover ISBN: 978-90-481-4586-7Published: 09 December 2010

  • eBook ISBN: 978-94-015-8539-2Published: 09 March 2013

  • Edition Number: 1

  • Number of Pages: X, 300

  • Topics: Physical Chemistry, Computer Applications in Chemistry

Publish with us

Policies and ethics

Back to top

Search

Navigation