Theory of chemical reaction dynamics

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.

Dedication to Evgueni Nikitin. Asymptotic interactions between open shell partners in low temperature complex formation: the H(X₂S_1/2)+O₂(X³Epsilon⁼_g) and O(³P_jsigma)+OH(X²Pi) systems, A.I. Maergoiz, et al. Differential cross sections for abstraction reactions of halogen atoms with molecular hydrogen including nonadiabatic effects, M.H. Alexander, Yi-Ren Tzeng. On the quantization of the electronic non-adiabatic coupling terms: the H+H₂ system as a case study, G. Halász, et al. Non-adiabatic dynamics in the O+H₂ reaction: a time-independent quantum mechanical study, B. Maiti, G.C. Schatz. Nonadiabatic transitions between asymptotically degenerate states, V.I. Osherov, et al. Coupling of electron momenta in ion-atom collisions, B.M. Smirnov. Time-dependent wave packet calculations for reactive scattering and photodissociation, G.G. Balint-Kurti, A. Brown. Quantum dynamics of insertion reactions, P. Honvault, J.-M. Launay. Chebyshev propagation and applications to scattering problems, Hua Guo. Molecular dynamics: energy selected bases, J.C. Light, Hee-Seung Lee. Molecular reaction stereodynamics: in search of paths to overcome steric hindrances to reactivity, V. Aquilanti, et al. The rotating bond umbrella model applied to atom-methane reactions, G. Nyman. Reaction dynamics of polyatomic systems: from A + BCD --> AB + CD to X + YCZ₃ --> XY + CZ₃, Dong H. Zhang, Minghui Yang. Strong acceleration of chemical reactions arising through the effects of rotational excitation of reagents on collision geometry, A. Miklavc. Dynamics studies of the O(³P) + CH₄, C₂H₆ and C₃H₈ reactions, D. Troya, G.C. Schatz. Dynamics of biomolecular reactions of vibrationally excited molecules, E. Bene, et al. Towards a grid based universal molecular simulator, A. Laganà,. Vibrational predissociation: quasiclassical tunneling through classical chaotic sea, E.E. Nikitin, J. Troe. Some recent advances in the modeling of ion-molecule association reactions, J. Troe. Vibrational relaxation of diatoms in collisions with atoms at very low energies, E.I. Dashevskaya, et al. Collisional energy transfer in the gas phase by classical trajectory calculations, V. Bernstein, I. Oref. Manipulation of atoms and molecules with laser radiation and external fields, M. Auzinsh. Photodissociation of hydrogen halides in a cryogenic rare gas environment: a complex approach to simulations of cluster experiments, P. Slaví,cek, P. Jungwirth. List of participants of the Advanced Research Workshop. List of papers given at the Advanced Research Workshop. Index.