Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters: (561 NATO Science Series C)

The importance of hydrogen bond interactions in many chemical and biological processes such as aqueous solvation and reaction, atmospheric aerosol formation and reactivity, and enzyme functionality has fueled an increasing interest in the field of hydrogen bonded liquids. Clusters of hydrogen bonded systems serve as prototypes in obtaining a molecular level understanding of their stability and chemical reactivity via the exploration of their structural and dynamical properties. Since they probe the fundamental interactions at the molecular level, they furthermore offer the advantage of serving as guidelines/benchmarks in the development of comprehensive models used to simulate the measured macroscopic properties of condensed phase environments. To this end, theory and experiment enter as equal partners in the effort to provide a broader picture of the nature of the hydrogen bond in clusters with the ultimate goal of modeling processes in condensed phase environments of these systems. Theory is needed in order to provide a vehicle for the interpertation of the experimental measurements and, in turn, experimental validation of the theoretical propositions strengthens their credibility.

Table of Contents:
The Hydrogen Bond.- Universal Models of Hydrogen Bonding.- Accurate Calculation of the Interaction Energies in Hydrogen-Bonded Complexes.- Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations.- Additivity Rules for the ab initio Interaction Energy of a Cluster using the Results of Different Smaller Basis sets.- Preliminary Observations on the Dependence of Potential Energy Surfaces on Intramolecular Degrees of Freedom.- Size and Conformation-Selective Infrared Spectroscopy of Neutral Hydrogen-Bonded Clusters.- Far Infrared Laser VRT Spectroscopy of Water Clusters.- Structure, Spectra, and Thermodynamic Energies of the Water Dimer and Hexamer.- Cooperative Effects in Water Clusters.- Tunneling Motions and Spectra of Hydrogen bonded Complexes; The Ammonia Dimer and the Water Trimer.- Excited State Dynamic-Node Diffusion Monte Carlo Simulations.- Simulation of Water Clusters with Ridig-Body Diffusion Monte Carlo.- Rearrangements and Tunneling Splittings in small Water Clusters.- A Classical Mechanical Study of cis-trans Isomerization Reaction of (H2O)4 Cluster: An Example of non-Ergodic Behaviour.- Matrix Spectroscopy in Molecular Beams: A Vibrational Study of Hydrogen-Bonded Complexes Embedded in Rare Gas Host Clusters.- The Strengths and Weaknesses of Hydrogen Bonded Complexes.- High Resolution Inter- and Intramolecular Spectroscopy of Hydrogen-Bonded Clusters: Benchmark Tests of Theory.- Highly Resolved UV Spectroscopy: Structure and Dynamics of Hydrogen-Bonded Clusters by Correlation Automated Rotational Fitting.- Vibrational Spectroscopy of Methanol Molecules Adsorbed on Water Clusters.- Anharmonicity and Environmental Effects on Hydrogen-Bonded Clusters.- Black Body Fragmentation of Ionized Water Clusters and Hydrated Ions.- Excess Electron Clusters Composed of Polar, Hydrogen Bond-Forming Molecules: Negative Ion Photoelectron Spectroscopic Studies.- Ab Initio Study of a Partially Hydrated Electron.- Reactions on the Surface Of and Inside Ionized Water “Nanodroplets”.- Interplay between Ionic and Hydrogen-Bond Interactions in Gas Phase Cluster Ions.- Proton Transfer Reactions within Water Clusters: A Model Study using X...(H20)n Clusters (X=H20, NH3, H2S, HC1).- A Case Study on Molecular Clusters and Atmospheric Aerosols: Chlorine Nitrate Hydrolysis.- Protonation and Deprotonation of Thiomalonaldehyde. The role of the intramolecular hydrogen bond.- Molecular Dynamics of Ice Ih using a Polarizable Potential.- The Role of Hydrogen Bonds in the Structure of Metal-Nitroxide Complexes.- Formation of LC State of Ketovinilydene Anilines. Intra- and Intermolecular Hydrogen Bonds and cis-trans Isomerism.