Equilibrium Structural Parameters
Equilibrium Structural Parameters

Author:

Publisher: Elsevier Science

Published: 1999-11-30

Total Pages: 0

ISBN-13: 9780444504043

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The current volume in the series, Vibrational Spectra and Structure, is a single topic volume on gas phase structural parameters. The title of the volume, Equilibrium Structural Parameters, covers the two most common techniques for obtaining gas phase structural parameters: microwave spectroscopy and the electron diffraction technique. Since the quantum chemical method provides equilibrium geometries, the volume is an attempt to provide a connection between the experimental and theoretical parameters. The book provides a review on molecular structure determinations from spectroscopic data using scaled moments of inertia. The limited number of molecules for which equilibrium parameters have been obtained and the requirement of a large number of microwave data needed to obtain the equilibrium structural parameters is noted. Electron diffraction technique is reviewed, along with a description of how this can incorporate structural information from microwave spectroscopy, vibrational spectroscopy, or theoretical calculations to improve the determination of the structural parameters by electron diffraction studies. Also discussed are the theory and methods of microwave spectroscopy, describing in some detail ro and rs structures as well as rm structures and corrections based on ab initio calculations. The accuracy of the molecular geometry predictions by quantum chemical methods is considered in some detail with data presented in graphic rather than tabular form. This makes it possible to readily note the difference in the parameters predicted at the various levels of quantum mechanical calculations. The four authors have provided a coherent description of the various structural parameters obtained experimentally along with treatments needed to extract equilibrium bond distances and angles.

Equilibrium Structure and Properties of Surfaces and Interfaces
Equilibrium Structure and Properties of Surfaces and Interfaces

Author: A. Gonis

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 372

ISBN-13: 1461533945

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It is almost self-evident that surface and interface science, coupled with the electronic structure of bulk materials, playa fundamental role in the understanding of materials properties. If one is to have any hope of understanding such properties as catalysis, microelectronic devices and contacts, wear, lubrication, resistance to corrosion, ductility, creep, intragranular fracture, toughness and strength of steels, adhesion of protective oxide scales, and the mechanical properties of ceramics, one must address a rather complex problem involving a number of fundamental parameters: the atomic and electronic structure, the energy and chemistry of surface and interface regions, diffusion along and across interfaces, and the response of an interface to stress. The intense need to gain an understanding of the properties of surfaces and interfaces is amply attested to by the large number of conferences and workshops held on surface and interface science. Because of this need, the fields of surface and interface science have been established in their own right, although their development presently lags behind that of general materials science associated with bulk, translationally invariant systems. There are good reasons to expect this situation to change rather dramatically in the next few years. Existing techniques for investigating surfaces and interfaces have reached maturity and are increasingly being applied to systems of practical relevance. New techniques are still being created, which drastically widen the scope of applicability of surface and interface studies. On the experimental side, new microscopies are bearing fruit.

Equilibrium Molecular Structures
Equilibrium Molecular Structures

Author: Jean Demaison

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 302

ISBN-13: 1439811350

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Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these

How Structural are Structural Parameters?
How Structural are Structural Parameters?

Author: Jesús Fernández-Villaverde

Publisher:

Published: 2007

Total Pages: 44

ISBN-13:

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"This paper studies how stable over time are the so-called "structural parameters" of dynamic stochastic general equilibrium (DSGE) models. To answer this question, we estimate a medium-scale DSGE model with real and nominal rigidities using U.S. data. In our model, we allow for parameter drifting and rational expectations of the agents with respect to this drift. We document that there is strong evidence that parameters change within our sample. We illustrate variations in the parameters describing the monetary policy reaction function and in the parameters characterizing the pricing behavior of firms and households. Moreover, we show how the movements in the pricing parameters are correlated with inflation. Thus, our results cast doubts on the empirical relevance of Calvo models."--abstract.

Equilibrium Structure of Free Molecules
Equilibrium Structure of Free Molecules

Author: Natalja Vogt

Publisher: Springer Nature

Published: 2023-12-06

Total Pages: 482

ISBN-13: 3031360451

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The properties of chemical, pharmaceutical, and biological compounds depend mainly on their molecular structure, whose determination is of fundamental interest. This book examines and systematizes more than three hundred striking structural determinations of free molecules. Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.

Equilibrium Finite Element Formulations
Equilibrium Finite Element Formulations

Author: J. P. Moitinho de Almeida

Publisher: John Wiley & Sons

Published: 2017-03-20

Total Pages: 315

ISBN-13: 1118424158

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A comprehensive treatment of the theory and practice of equilibrium finite element analysis in the context of solid and structural mechanics Equilibrium Finite Element Formulations is an up to date exposition on hybrid equilibrium finite elements, which are based on the direct approximation of the stress fields. The focus is on their derivation and on the advantages that strong forms of equilibrium can have, either when used independently or together with the more conventional displacement based elements. These elements solve two important problems of concern to computational structural mechanics: a rational basis for error estimation, which leads to bounds on quantities of interest that are vital for verification of the output and provision of outputs immediately useful to the engineer for structural design and assessment. Key features: Unique in its coverage of equilibrium – an essential reference work for those seeking solutions that are strongly equilibrated. The approach is not widely known, and should be of benefit to structural design and assessment. Thorough explanations of the formulations for: 2D and 3D continua, thick and thin bending of plates and potential problems; covering mainly linear aspects of behaviour, but also with some excursions into non-linearity. Highly relevant to the verification of numerical solutions, the basis for obtaining bounds of the errors is explained in detail. Simple illustrative examples are given, together with their physical interpretations. The most relevant issues regarding the computational implementation of this approach are presented. When strong equilibrium and finite elements are to be combined, the book is a must-have reference for postgraduate students, researchers in software development or numerical analysis, and industrial practitioners who want to keep up to date with progress in simulation tools.

Structure and Properties of Intermetallics in Pre-Transitional Low-Stability States
Structure and Properties of Intermetallics in Pre-Transitional Low-Stability States

Author: A.I. Potekaev

Publisher: CRC Press

Published: 2020-12-02

Total Pages: 235

ISBN-13: 1000329763

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This book is dedicated to the fundamental physical aspects of stability, the influence of structural defects on the properties and structural phase transformations of BCC alloys. The authors present patterns that occur in the structural-phase states of functional alloys with low stability or instability under thermal cycling effects. Structural-phase transformations and the physical laws governing the influence of the thermomechanical effect on the properties of alloys are examined to advance development of technological processes for processing functional materials. Features: Studies the correlation between structural phase states and changes in the physico-mechanical properties of intermetallic compounds Explores the influence of thermomechanical cycling on the properties of functional alloys Details low-stability pretransition states in alloys

Economics as an Agent-Based Complex System
Economics as an Agent-Based Complex System

Author: H. Deguchi

Publisher: Springer Science & Business Media

Published: 2011-06-28

Total Pages: 270

ISBN-13: 4431539573

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In agent-based modeling the focus is very much on agent-based simulation, as simulation is a very important tool for agent-based modeling. We also use agent-based simulation in this book with a stress on the mathematical foundation of agent-based modeling. We introduce two original mathematical frameworks, a theory of SLD (Social Learning Dynamics) and an axiomatic theory of economic exchange (Exchange Algebra) among agents. Exchange algebra gives bottom-up reconstruction of SNA (System of National Accountings). SLD provides the concept of indirect control of socio-economic systems to manage structural change and its stability. We also compare agent-based simulation with gaming simulation and investigate the epistemological foundation of agent-based modeling.