Theory of chemical reaction dynamics: Proceedings of the NATO Advanced Research Workshop on Theory of the Dynamics of Elementary Chemical Reactions, Balatonföldvár, Hungary, 8-12 June 2003

The theoretical treatment of chemical reaction dynamics has undergone spectacular development during the last few years, prompted by experimental progress. Beam production, spectroscopic detection using high resolution, polarized lasers allowing energy and angular momentum selection, etc. have advanced so much that the experiments now offer detailed scattering information for theory to explain and rationalize. At the same time, advances in computing and networking technologies for heterogeneous and grid environments afford new possibilities for theoretical studies of chemical reactivity. As a consequence, calculation of atom+diatom reactions has become routine, accurate methods have been developed to describe reactions in tetra-atomic systems, nonadiabatic reactions are being studied in simultaneous experimental and theoretical efforts, and statistical theories of unimolecular reaction dynamics are applied to systems that were a mystery a few years ago. The book represents a snapshot of the current status of research in reaction dynamics, focusing especially on accurate time-dependent and time-independent methods of quantum scattering, treatment of non-adiabatic processes, studies of associative and inelastic collisions, calculation of potential surfaces. Differential Cross Sections for Abstraction Reactions of Halogen Atoms with Molecular Hydrogen Including Nonadiabatic Effects....Pages 21-44 On the Quantization of the Electronic Non-Adiabatic Coupling Terms: The H+H 2 System as a Case Study....Pages 45-65 Non-Adiabatic Dynamics in the O+H 2 Reaction: A Timeindependent Quantum Mechanical Study....Pages 67-87 Nonadiabatic Transitions Between Asymptotically Degenerate States....Pages 89-103 Coupling of Electron Momenta in Ion-Atom Collisions....Pages 105-127 Time-Dependent Wavepacket Calculations for Reactive Scattering and Photodissociation....Pages 129-148 Quantum Dynamics of Insertion Reactions....Pages 149-185 Chebyshev Propagation and Applications to Scattering Problems....Pages 187-215 Molecular Dynamics: Energy Selected Bases....Pages 217-229 Molecular Reaction Stereodynamics: In Search of Paths to Overcome Steric Hindrances to Reactivity....Pages 231-242 The Rotating Bond Umbrella Model Applied to Atom-Methane Reactions....Pages 243-251 Reaction Dynamics of Polyatomic Systems: FROM A + BCD → AB + CD to X + YCZ 3 → XY + CZ 3 ....Pages 253-278 Strong Acceleration of Chemical Reactions Arising Through the Effects of Rotational Excitation of Reagents on Collision Geometry....Pages 279-303 Dynamics Studies of the O( 3 P) + Ch 4 , C 2 H 6 and C 3 H 8 Reactions....Pages 305-328 Quasiclassical Trajectory Studies of the Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules....Pages 329-348 Towards a Grid Based Universal Molecular Simulator....Pages 349-361 Vibrational Predissociation: Quasiclassical Tunneling Through Classical Chaotic Sea....Pages 363-380 Some Recent Advances in the Modeling of Ion-Molecule Association Reactions....Pages 381-397 Vibrational Relaxation of Diatoms in Collisions with Atoms at Very Low Energies....Pages 399-411 Collisional Energy Transfer in the Gas Phase by Classical Trajectory Calculations....Pages 413-433 Manipulation of Atoms and Molecules with Laser Radiation and External Fields....Pages 435-446 Photodissociation of Hydrogen Halides in a Cryogenic Rare Gas Environment: A Complex Approach to Simulations of Cluster Experiments....Pages 447-466 ....Pages 467-494 Rate constants for complex formation in collisions of two partners at low temperatures depend mainly on the long-range part of the interaction. Proceedings of the NATO Advanced Research Workshop, held in Balatonfoeldvar, Hungary, 8-12 June 2003 Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003