Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers

Structure And Dynamics Of Heterogeneous Systems: From Atoms, Molecules And Clusters In Complex Environment To Thin Films And Multilayers
Author: Peter Entel
Publisher: World Scientific
Total Pages: 356
Release: 2000-05-11
Genre: Science
ISBN: 9814493449

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This volume contains contributions from cooperative research activities in physics and chemistry and addresses heterogeneous systems like atoms and molecules in complex environments, dye molecules like the retinal chromophore in the protein box of the human eye, interacting atoms/molecules in the interlayer of adsorbed structures, nucleation and domain formation processes in magnetic and martensitic systems. The particular aim of the contributions is to deduce the connection between different grades of heterogeneity and to bridge the gap between chemicals and heterogeneity on the atomic scale, and the physics of macroscopically heterogeneous systems. Besides the diverse experimental tools employed in the investigations, accompanying theoretical investigations range from ab initio molecular dynamics studies of the microscopic systems to Monte-Carlo simulations of the larger-scale problems.

Advances in the Theory of Atomic and Molecular Systems

Advances in the Theory of Atomic and Molecular Systems
Author: Piotr Piecuch
Publisher: Springer Science & Business Media
Total Pages: 288
Release: 2009-09-30
Genre: Science
ISBN: 9048129850

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Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Theory of Atomic and Molecular Clusters

Theory of Atomic and Molecular Clusters
Author: Julius Jellinek
Publisher: Springer Science & Business Media
Total Pages: 438
Release: 2012-12-06
Genre: Science
ISBN: 364258389X

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The emergence and spectacularly rapid evolution of the field of atomic and molecular clusters are among the most exciting developments in the recent history of natural sciences. The field of clusters expands into the traditional disciplines of physics, chemistry, materials science, and biology, yet in many respects it forms a cognition area of its own. This book presents a cross section of theoretical approaches and their applications in studies of different cluster systems. The contributions are written by experts in the respective areas. The systems discussed range from weakly (van der Waals) bonded, through hydrogen- and covalently bonded, to semiconductor and metallic clusters. The theoretical approaches involve high-level electronic structure computations, more approximate electronic structure treatments, use of semiempirical potentials, dynamical and statistical analyses, and illustrate the utility of both classical and quantum mechanical concepts.

Structure and Dynamics of Atoms and Molecules: Conceptual Trends

Structure and Dynamics of Atoms and Molecules: Conceptual Trends
Author: Jean-Louis Calais
Publisher: Springer Science & Business Media
Total Pages: 269
Release: 2012-12-06
Genre: Science
ISBN: 9401102635

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The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by and large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.

Structure and Dynamics of Heterogeneous Molecular Systems

Structure and Dynamics of Heterogeneous Molecular Systems
Author: Alfred B. Roney
Publisher:
Total Pages:
Release: 2006
Genre:
ISBN:

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Although current classical force fields describe homogeneous single-componentsystems fairly well, they do not represent the response of an individual molecule's electronic structure to its local environment with enough detail to reliably predict atomic motions in interfacial regions such as a solvation structure or liquid surface. Since most chemical processes of non-trivial interest involve two or more dissimilar molecules interacting at a short distance, molecular models must accurately simulate the interactions between different molecular species as well as bulk behavior in order to provide useful information. Results from two simulation studies are presented to illustrate both the utility of current point-charge electrostatics models in liquid structure determination and the critical importance of modeling induction effects in liquid water.

Chemical Abstracts

Chemical Abstracts
Author:
Publisher:
Total Pages: 2668
Release: 2002
Genre: Chemistry
ISBN:

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Atomic and Molecular Clusters

Atomic and Molecular Clusters
Author: Elliot R. Bernstein
Publisher: Elsevier Publishing Company
Total Pages: 828
Release: 1990
Genre: Science
ISBN:

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The last fifteen years have seen a veritable explosion of clusters research brought about by two relatively new experimental advances - supersonic jet expansions creating cold high density atomic and molecular beams, and laser (mass and optical) spectroscopy. The success and power of these two techniques, taken together and applied to the study of atomic and molecular clusters, are described in this volume. The field of cluster study is a very broad one, propelled by both the potential application of cluster results to many bulk systems and interest in clusters as systems in their own right. The eclectic nature of the collection of chapters in this book reflects well the diverse nature of this area of chemical physics. The book begins with one of the most suprising and controversial of recent cluster studies - those for the carbon system. As with bulk and molecular carbon chemistry, the chemistry of carbon clusters seems to be unique. Nonmetallic main group clusters also form a very interesting set of systems and their structure and chemistry are as fascinating as they are varied. Diatomic/atomic clusters and small polyatomic clusters demonstrate an incredible amount of spectroscopic detail and thus structure, dynamics and, in some instances, chemistry can be characterized for them. Clusters of larger molecules also yield information on structure, dynamics and chemistry but can in addition give information on changes in molecular structure with degree of solvation. As clusters become larger they begin to assume the properties of bulk systems. Finally, some chapters discuss the nucleation and growth of clusters, each from its own unique perspective and point of view. Current efforts involve following these processes from the formation of a two-molecule cluster to liquid drop. Atomic and Molecular Clusters provides the researcher with a survey of the current status of the field and will also be of interest to the student who may discover a new and exciting area of investigation.

Quantum Dynamics of Complex Molecular Systems

Quantum Dynamics of Complex Molecular Systems
Author: David A. Micha
Publisher: Springer Science & Business Media
Total Pages: 424
Release: 2006-11-22
Genre: Science
ISBN: 3540344608

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Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods

Structure and Dynamics of Molecular Systems

Structure and Dynamics of Molecular Systems
Author: R. Daudel
Publisher: Springer Science & Business Media
Total Pages: 278
Release: 2012-12-06
Genre: Science
ISBN: 9400953518

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This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; ii) molecular relaxation and motion; iii) charge, spin and momentum distributions in molecular solids; iv) collective phenomena in condensed matter. The first volume deals f)1ostly with the first two topics, the second volume mostly with the last two. Each volume consists of about fifteen self contained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first four papers of the present volume deal with theoretical aspects of structure and reactivity problems, with particular attention being paid to topology considerations, which have joined symmetry con siderations as an important tool in approaching chemistry problems. The treatment of nuclear probability density distributions is performed on a model basis for a simple system, even though it has come to the attention of theoreticians through experimental results for complex systems.