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The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.
Table des matières
Recent Quantum Scattering Calculations on the H + H2 Reaction and its Isotopic Counterparts.- Reaction Path Models for Polyatomic Reaction Dynamics From Transition State Theory to Path Integrals.- Reduced Dimensionality Theories of Quantum Reactive Scattering: Applications to Mu + H2, H + H, O(3P) + H2, D2 and HD.- Calculations on Collinear Reactions using Hyperspherical Coordinates.- Reactive Scattering in the Bending-Corrected Rotating Linear Model.- Periodic Orbits and Reactive Scattering:Past, Present and Future.- The Sudden Approximation for Reactions.- Hyperspherical Coordinate Formulation of the Electron-Hydrogen Atom Scattering Problem.- The R-Matrix Method.- The Time-Dependent Wavepacket Method: Application to Collision Induced Dissociation Processes.- The Distorted Wave Theory of Chemical Reactions.- The Representation and Use of Potential Energy Surfaces in the Wide Vicinity of a Reaction Path for Dynamics Calculations on Polyatomic Reactions.- Light-Heavy-Light Chemical Reactions.- Arrangement Channel Quantum Mechanical Approach to Reactive Scattering.- Resonances in Reactions: A Semiclassical View.
