Dynamics of Polyatomic Van Der Waals Complexes

ISBN-13: 9781468480115 / Angielski / Miękka / 2012 / 542 str.

Nadine Halberstadt; Kenneth C. Janda

Opis

This publication is the Proceedings of the NATO Advanced Research Workshop (ARW) on the Dynamics of Polyatomic Van der Waals Molecules held at the Chateau de Bonas, Castera-Verduzan, France, from August 21 through August 26, 1989. Van der Waals complexes provide important model problems for understanding energy transfer and dissipation. These processes can be described in great detail for Van der Waals complexes, and the insight gained from such studies can be applied to more complicated chemical problems that are not amenable to detailed study. The workshop concentrated on the current questions and future prospects for extend- ing our highly detailed knowledge of triatomic Van der Waals molecule dynamics to polyatomic molecules and clusters (one molecule surrounded by several, or up to sev- eral tens of, atoms). Both experimental and theoretical studies were discussed, with particular emphasis on the dynamical behavior of dissociation as observed in the dis- tributions of quantum states of the dissociation product molecules. The discussion of theoretical approaches covered the range from complete ab initio studies with a rig- orous quantum mechanical treatment of the dynamics to the empirical determination of potential energy surfaces and a classical mechanical treatment of the dynamics. Time independent, time dependent and statistical approaches were considered. The workshop brought together experts from different fields which, we hope, benefited from their mutual interaction around the central theme of the Dynamics of Van der Waals complexes.

Spis treści

Current Problems and Future Prospects for Polyatomic Van der Waals Molecules and Small Clusters: Experiments.- Current Problems and Future Prospects for Polyatomic Van der Waals Molecules and Small Clusters: Theory.- Dynamics of Ground State Molecules; Mostly Experiments.- Dynamics of Size-Selected Clusters.- The Vibrational Dynamics of Hydrogen Bonded Molecular Complexes at the State-to-State Level.- Structure and Dynamics of Size Selected Clusters.- Small Molecule Theory.- Theory of Photodissociation and Predissociation Processes in Van der Waals Molecules.- Dynamics of Van der Waals Complexes: Beyond Atom-Diatom Systems.- Classical Dynamics of Van der Waals Molecules.- Semiclassical Inversion of Van der Waals Spectra.- Experiments: Small Molecules, Unpaired Electrons.- Experiments, Small Molecules, Unpaired Electrons.- Van der Waals Molecules as Probes for Collision Processes.- Potential Energy Surfaces for Open Shell Species.- 1988–89: The Year of OH-Ar.- Diatomic Dimers: Theory.- Discussion Following the Talk by Don Truhlar.- The HF Dimer: Potential Energy Surface and Dynamical Processes.- Dynamics: Larger Molecules; Mostly Experiments.- Discussion on the Dynamics of Larger Molecules (Mostly Experiments).- Van der Waals Molecules as a Vehicle for the Study of Unimolecular Reactions.- IVR of Van der Waals and Hydrogen-Bonded Complexes as Studied by Stimulated Emission Ion Dip Spectroscopy.- IVR in a Polyatomic Van der Waals Complex.- More Dynamics of Larger Molecules.- Discussion of Wednesday Afternoon Session: More Dynamics of Larger Molecules.- Vibration Dynamics in Solute/Solvent Clusters: Aniline (Ar)1 and Aniline (CH4)1.- State-to-State in Van der Waals Complexes.- Approximate Treatments for Polyatomic Dimers.- The Solution of the Bound State Nuclear Motion Problem for Polyatomic Clusters.- The Calculation of Intermolecular Potential Energy Surfaces.- Vibrational States of Van der Waals and Hydrogen-Bonded Clusters: A Self Consistent Field Approach.- Predictions of Spectra for Van der Waals Molecules.- Dynamics of Larger Clusters.- Structures, Phase Transitions and Other Dynamical Processes in Inhomogeneous Van der Waals Clusters.- Spectroscopy and Classical Simulations of Rigid and Fluxional Van der Waals Clusters.- Posters.- Crossed Molecular Beam Studies on Atom-Molecule Van der Waals Complexes.- Simple Additive Pairwise Potentials for Vibrationally Predissociating Triatomic Van der Waals Complexes: A RIOSA Multiproperty Fitting.- R2PI Spectra of the External Vibrational Modes of the Chlorobenzene-, Phenol- and Toluene-Rare Gas (Ne, Ar, Kr, Xe) Van der Waals Complexes.- The Dimers (HF)2 and (HCl)2: A Comparison of Ab Initio Potential Energy Surfaces.- Ab Initio Studies on Hydrogen Bonded Trimers: (HCN)x (HF)3?x, x = 0, 1, 2, 3.- Rare Gas-Hydrogen Chloride Complexes: Far Infrared Observations of Ar-HCl and Xe-HCl, and Calculations of Excited States for Xe-HCl.- Progress on the Determination of Intermolecular Potential Energy Surfaces from High Resolution Spectroscopy.- A Theoretical Study of Hg...Arn(n = 1, 2, 3) Clusters Excited in the Hg (3p?1s) Spectral Region.- Nonadiabatic Effects on the Dynamics of the NeICl Van der Waals Complex.- The Infrared Photodissociation Spectra and the Internal Mobility of SF6-, SiF4- and SiR4- Dimers.- Vibrational Predissociation of the He-I2(B, v=34)-Ne Complex: Sequential Mechanism and Direct Dissociation.- Organizing Committee.- Lecturers.- Participants.