Rearrangements and Tunneling Splittings in Small Water Clusters

Recent far-infrared vibration-rotation tunneling (FIR-VRT) experiments pose new challenges to theory because the interpretation and prediction of such spectra requires a detailed understanding of the potential energy surface (PES) away from minima. In particular we need a global description of the PES in terms of a complete reaction graph. Hence all the transition states and associated mechanisms which might give rise to observable tunneling splittings must be characterized. It may be possible to guess the detailed permutations of atoms from the transition state alone, but experience suggests this is unwise. In this contribution a brief overview of the issues involved in treating the large amplitude motions of such systems will be given, with references to more detailed discussions and some specific examples. In particular we will consider the effective molecular symmetry group, the classification of rearrangement mechanisms, the location of minima and transition states and the calculation of reaction pathways. The application of these theories to small water clusters ranging from water dimer to water hexamer will then be considered. More details can be found in recent reviews.Comment: 15 pages, 5 figures. This paper was prepared in August 1997 for the proceedings volume of the NATO-ASI meeting on "Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters" edited by Sotiris Xantheas, which has so far not appeare

A summary of terminology used in tephra-related studies

The word ‘tephra’, derived from a Greek word for ash, is a collective term for all the unconsolidated, primary pyroclastic products of a volcanic eruption. We summarise here the meanings and applicability of this and related terms, including tephrostratigraphy, tephrochronology, tephrochronometry, tephrology, and cryptotephra. These and other tephra-based terms, some of which are erroneous or unnecessary, have been used in a wide range of stratigraphic and paleoenvironmental disciplines and in archaeology

Foreword and Prologue

Milton Konvitz (Ph.D. \u2733) embodied the spirit of Cornell University. An authority on civil rights and human rights, and constitutional and labor law, he served on the Cornell faculty for 27 years, holding dual appointments at the Law School and the School of Industrial and Labor Relations. This section includes the foreword by Robert B. McKersie and the prologue in four chapters: (1) The Making of a Scholar; (2) Civil Rights; (3) Fundamental Liberties; and (4) Judaic and American Ideals

Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces

First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic configurations are determined. In general, BaTiO3 and SrTiO3 are found to have a rather similar behavior, while PbTiO3 is different in many respects because of the partially covalent character of the Pb-O bonds. PbTiO3 and BaTiO3 are ferroelectrics, and the influence of the surface upon the ferroelectric distortions is studied for the case of a tetragonal ferroelectric distortion parallel to the surface. The surface relaxation energies are found to be substantial, i.e., many times larger than the bulk ferroelectric well depth. Nevertheless, the influence of the surface upon the ferroelectric order parameter is modest, and is qualitatively as well as quantitatively different for the two materials. Surface energies and electronic properties are also computed. It is found that for BaTiO3 and SrTiO3 surfaces, both AO-terminated and TiO2-terminated surfaces can be thermodynamically stable, whereas for PbTiO3 only the PbO surface termination is stable.Comment: 13 pages with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#bm_pbsur

A New Expansion for Nucleon-Nucleon Interactions

We introduce a new and well defined power counting for the effective field theory describing nucleon-nucleon interactions. Because of the large NN scattering lengths it differs from other applications of chiral perturbation theory and is facilitated by introducing an unusual subtraction scheme and renormalization group analysis. Calculation to subleading order in the expansion can be done analytically, and we present the results for both the 1S0 and 3S1-3D1 channels.Comment: 10 pages, 3 figures, latex. Corrected typo, small change to tex

Learning by building digital libraries

The implications of using digital library software in educational contexts, for both students and software developers, are discussed using two case studies of students building digital libraries

Intraday credit: risk, value, and pricing

An abstract for this article is not availableElectronic funds transfers ; Payment systems ; Overdrafts

Kinetic Monte Carlo simulations of oscillatory shape evolution for electromigration-driven islands

The shape evolution of two-dimensional islands under electromigration-driven periphery diffusion is studied by kinetic Monte Carlo (KMC) simulations and continuum theory. The energetics of the KMC model is adapted to the Cu(100) surface, and the continuum model is matched to the KMC model by a suitably parametrized choice of the orientation-dependent step stiffness and step atom mobility. At 700 K shape oscillations predicted by continuum theory are quantitatively verified by the KMC simulations, while at 500 K qualitative differences between the two modeling approaches are found.Comment: 7 pages, 6 figure