Reaction Path in Chemistry: Current Approaches and Perspectives

Inbunden, Engelska, 1995

2 029 kr

Beställningsvara. Skickas inom 10-15 vardagar. Fri frakt för medlemmar vid köp för minst 249 kr.

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 also a 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"). The study also includes the 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.

Produktinformation

Utgivningsdatum1995-08-31
Mått155 x 235 x 22 mm
Vikt635 g
FormatInbunden
SpråkEngelska
SerieUnderstanding Chemical Reactivity
Antal sidor300
Upplaga1995
FörlagKluwer Academic Publishers
ISBN9780792335894

Tillhör följande kategorier

Fysikalisk kemi inom Naturvetenskap och teknik

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.