Theory of Chemical Reaction Dynamics

Theoretical treatment of the dynamics of chemical reactions has undergone a sp- tacular development during the last few years, prompted by the progress in experiments. Beam production,spectroscopicdetectionusinghighresolution,polarizedlasersallowing energy and angular momentum selection, etc. have advanced so much that the expe- ments now offer detailed scattering information for theory to explain and rationalize. At the same time advancesin computingand networkingtechnologiesfor heteregeneousand grid environments are giving new possibilities for theoretical studies of chemical react- ity. As a consequence, by now calculation of atom+diatom reactions has become routine, accurate methods have been developed to describe reactions in tetraatomic systems, n- adiabatic reactions are being studied in simultaneousexperimentaland theoretical efforts, andstatistical theoriesofunimolecularreactiondynamicsare appliedto systemsthatwere a mystery a few years ago. The increased interest in the ?eld is testi?ed by an intense activity of conferences, schools and collaborative networks. The NATO scienti?c division has traditionally c- tributed to this ?eld through supporting workshops and schools. Along this line we - ganized the NATO Advanced Research Workshop on the Theory of the Dynamics of Chemical Reactionsin Balatonfol dvar ,Hungaryin June, 2003. The workshophasgiven a snapshot of the current status of research in reaction dynamics. At the meeting 36 papers were presentedfollowedby enlighteningdiscussions. Accuratetime-dependentandti- independentmethodsofquantumscattering, treatmentof non-adiabaticprocesses, studies of associative and inelastic collisions, calculation of potential surfaces received increased attention.

Texte du rabat
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 heteregeneous 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.

Résumé
Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003

Contenu
Asymptotic Interactions Between Open Shell Partners in Low Temperature Complex Formation: The H(X2S1/2) + O2 (X3?g?) and $$ O({}^3P{j_O } ) + OH(X^2 \Pi {\tilde \Omega } )$$ Systems.- Differential Cross Sections for Abstraction Reactions of Halogen Atoms with Molecular Hydrogen Including Nonadiabatic Effects.- On the Quantization of the Electronic Non-Adiabatic Coupling Terms: The H+H2 System as a Case Study.- Non-Adiabatic Dynamics in the O+H2 Reaction: A Timeindependent Quantum Mechanical Study.- Nonadiabatic Transitions Between Asymptotically Degenerate States.- Coupling of Electron Momenta in Ion-Atom Collisions.- Time-Dependent Wavepacket Calculations for Reactive Scattering and Photodissociation.- Quantum Dynamics of Insertion Reactions.- Chebyshev Propagation and Applications to Scattering Problems.- Molecular Dynamics: Energy Selected Bases.- Molecular Reaction Stereodynamics: In Search of Paths to Overcome Steric Hindrances to Reactivity.- The Rotating Bond Umbrella Model Applied to Atom-Methane Reactions.- Reaction Dynamics of Polyatomic Systems: FROM A + BCD ? AB + CD to X + YCZ3 ? XY + CZ3.- Strong Acceleration of Chemical Reactions Arising Through the Effects of Rotational Excitation of Reagents on Collision Geometry.- Dynamics Studies of the O(3P) + Ch4, C2H6 and C3H8 Reactions.- Quasiclassical Trajectory Studies of the Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules.- Towards a Grid Based Universal Molecular Simulator.- Vibrational Predissociation: Quasiclassical Tunneling Through Classical Chaotic Sea.- Some Recent Advances in the Modeling of Ion-Molecule Association Reactions.- Vibrational Relaxation of Diatoms in Collisions with Atoms at Very Low Energies.- Collisional Energy Transfer in the Gas Phase byClassical Trajectory Calculations.- Manipulation of Atoms and Molecules with Laser Radiation and External Fields.- Photodissociation of Hydrogen Halides in a Cryogenic Rare Gas Environment: A Complex Approach to Simulations of Cluster Experiments.