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Molecular Reaction Dynamics in Gases, Liquids and Interfaces

The study of gas-phase molecular reaction dynamics has long proved to be a central and fruitful field of research, with impact in many areas of science, for both experimental and theoretical physical chemists/chemical physicists. While further advances in the characterization of gas-phase reactions are actively pursued, the methods and concepts developed so far are also the basis of the molecular approach of investigations of reaction dynamics at interfaces (gas-liquid and gas-solid) and in condensed phases. Work in several labs has been focused on developing a theoretical understanding of this ultrafast dynamics. The hope is to discern the molecular mechanisms of events such as solvation and vibrational relaxation - the elementary steps that determine the course of chemical reactions in liquids. This Discussion is particularly timely because of the exciting developments of the last decade in the various areas and of the prospect that they are generating. Because of the broad topic area which underlies what is perhaps the core of chemistry, namely chemical reactivity, a large audience is anticipated. The Scientific Committee warmly invites you to take part in the Discussion and looks forward to welcoming you to Assisi.
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Table of Contents

Introductory Lecture; Molecular reaction dynamics across the phases: similarities and differences; Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces; Reaction dynamics of temperature-variable anion water clusters studied with crossed beamsand by direct dynamics; Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions; Imaging the effects of the antisymmetric stretch excitation of CH4 in the reaction with F atom; The dynamics of the D2+OH!HOD + D reaction: A combined theoretical and experimental study; General discussion; Contrasting the excited state reaction pathways of phenol and para-methylthiophenol in the gas and liquid phases; Ultrafast dynamics of aniline following 269-238 nm excitation and the role of the S2(p3s/ps*) state; Reaction dynamics of Cl + butanol isomers by crossed-beam sliced ion imaging; Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes; Infrared driven CO oxidation reactions on isolated platinum cluster oxides, PtnOm+; Product state and speed distributions in photochemical triple fragmentations; General discussion; Vibrationall bond-selected chemisorption of methane isotopologues on Pt(111) studied by reflection absorption infrared spectroscopy; On probing ions at the gas-liquid interface by quantum state-resolved molecular beam scattering: the curious incident of the cation in the night time; Dynamics of molecular and polymeric interfaces probed with atomic beam scattering and scanning probe imaging; Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phononand electron thermostats; Reaction dynamics at a metal surface; halogenation of Cu(110); Kinematics and dynamics of atomic-beam scattering on liquid and self-assembled monolayer surfaces; General discussion; Vibrationally resolved transition state spectroscopy of the F + H2 and F + CH4 reactions; The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N 1/4 1-10) + CO(j 1/4 0-3) reaction; Surface-aligned femtochemistry: Photoinduced reaction dynamics of CH3I and CH3Br on MgO(100); Crowding effects on the small, fast-folding protein l6-85; Ligand-field symmetry effects in Fe(II) polypyridyl compounds probed by transient X-ray absorption spectroscopy; General discussion; Reaction dynamics: concluding remarks; Poster Titles; List of Participants; Index of Contributors

About the Author

Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned. The latest (2012) impact factor of Faraday Discussions is 3.82.

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