Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters

ISBN-13: 9789048156108 / Angielski / Miękka / 2010 / 430 str.

S. S. Xantheas

Opis

An extensive account of recent advances in the field, with principal emphasis on the interplay between the various experimental and theoretical methods that are used to obtain a molecular-level understanding of the stability, chemical reactivity, structural and dynamical properties of hydrogen bonded clusters. Several experimental techniques are presented (HR-IR, UV, PES). Critical accounts of the requirements of various experimental methods used to study the systems are also given (first principles electronic structure techniques, diffusion Monte Carlo, universal empirical models). Representative examples outline the role of hydrogen bonds in prototype systems, such as clusters of water, ammonia, methanol, hydrogen fluoride, and hydrated ions, as well as processes in atmospheric aerosols, ice, and model biological systems.

Spis treści

Preface. The Hydrogen Bond; A.D. Buckingham. Universal Models of Hydrogen Bonding; A.J. Stone. Accurate Calculation of the Interaction Energies in Hydrogen-Bonded Complexes; J.M. Pedulla, K.D. Jordan. Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations; T.H. Dunning, et al. Additivity Rules for the ab initio Interaction Energy of a Cluster using the Results of Different Smaller Basis sets; J.G.C.M. van Duijneveldt-van de Rijdt, F.B. van Duijneveldt. Preliminary Observations on the Dependence of Potential Energy Surfaces on Intramolecular Degrees of Freedom; M.M. Szczesniak, et al. Size and Conformation-Selective Infrared Spectroscopy of Neutral Hydrogen-Bonded Clusters; C.J. Gruenloh, et al. Far Infrared Laser VRT Spectroscopy of Water Clusters; M.G. Brown, et al. Structure, Spectra, and Thermodynamic Energies of the Water Dimer and Hexamer; K.S. Kim, J. Kim. Cooperative Effects in Water Clusters; S.S. Xantheas. Tunneling Motions and Spectra of Hydrogen bonded Complexes; The Ammonia Dimer and the Water Trimer; A. van der Avoird, P.E.S. Wormer. Excited State Dynamic-Node Diffusion Monte Carlo Simulations; D.R. Beck, et al. Simulation of Water Clusters with Rigid-Body Diffusion Monte Carlo; D.C. Clary, J.K. Gregory. Rearrangements and Tunneling Splittings in small Water Clusters; D.J. Wales. A Classical Mechanical Study of cis-trans Isomerization Reaction of (H2O)4 Cluster: An Example of non-Ergodic Behaviour; S. Kapetanakis, S.C. Farantos. Matrix Spectroscopy in Molecular Beams: A Vibrational Study of Hydrogen-Bonded Complexes Embedded in Rare Gas Host Clusters; F. Huisken. The Strengths and Weaknesses of Hydrogen Bonded Complexes; L. Oudejans, R.E. Miller. High Resolution Inter- and Intramolecular Spectroscopy of Hydrogen-Bonded Clusters: Benchmark Tests of Theory; D.J. Nesbitt, et al. Highly Resolved UV Spectroscopy: Structure and Dynamics of Hydrogen-Bonded Clusters by Correlation Automated Rotational Fitting; R.M. Helm, H.J. Neusser. Vibrational Spectroscopy of Methanol Molecules Adsorbed on Water Clusters; F. Huisken, et al. Anharmonicity and Environmental Effects on Hydrogen-Bonded Clusters; J.E. Del Bene. Black Body Fragmentation of Ionized Water Clusters and Hydrated Ions; V.E. Bondybey, et al. Excess Electron Clusters Composed of Polar, Hydrogen Bond-Forming Molecules: Negative Ion Photoelectron Spectroscopic Studies; S.A. Lyapustina, et al. Ab Initio Study of a Partially Hydrated Electron; K.S. Kim, S. Lee. Reactions on the Surface Of and Inside Ionized Water `Nanodroplets'; V.E. Bondybey, et al. Interplay between Ionic and Hydrogen-Bond Interactions in Gas Phase Cluster Ions; J.M. Lisy. Proton Transfer Reactions within Water Clusters: A Model Study using X...(H2O)n Clusters (X=H2O, NH3, H2S, HCl); J.J. Novoa, M. Planas. A Case Study on Molecular Clusters and Atmospheric Aerosols: Chlorine Nitrate Hydrolysis; T. Schindler, et al. Protonation and Deprotonation of Thiomalonaldehyde. The role of the intramolecular hydrogen bond; L. González, et al. Molecular Dynamics of Ice Ih using a Polarizable Potential; C. Burnham, et al. The Role of Hydrogen Bonds in the Structure of Metal-Nitroxide Complexes; A.B. Burdukov, et al. Formation of LC State of Ketovinilydene Anilines. Intra- and Intermolecular Hydrogen Bonds and cis-trans Isomerism; V.V. Zuev.