Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
Author: A. Veillard
Publisher: Springer Science & Business Media
Total Pages: 518
Release: 2012-12-06
Genre: Science
ISBN: 9400946562

Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.

Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability

Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability
Author: George Maroulis
Publisher: World Scientific
Total Pages: 693
Release: 2006-07-31
Genre: Science
ISBN: 1908979747

With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties./a

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

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.

Microclusters

Microclusters
Author: Satoru Sugano
Publisher: Springer Science & Business Media
Total Pages: 299
Release: 2013-03-12
Genre: Science
ISBN: 3642830641

This volume contains the proceedings of the first in a series of biennial NEC Symposia on Fundamental Approaches to New Material Phases sponsored by the NEC Corporation, Tokyo, Japan. The symposium was held Octo ber 20-22, 1986, at Hakone Kanko Hotel in Hakone near Mt. Fuji, and on October 23 at NEC Laboratories in Kawasaki, Japan. About 40 partic ipants stayed together at the symposium sites during this period. They enjoyed intense and wide-ranging discussions in a conference room facing Mt. Fuji and the beautiful lake Ashinoko extending from the foot of the slope in the old crater. The title of the volume, Microclusters, means microscopic aggregates consisting of a few tens through a few hundreds of atoms. Microclusters, which are too big to be described as inorganic molecules but too small to have translational symmetry, are expected to show exotic properties which can be found in neither molecules nor solids. In the past few years the research field of microclusters has shown rapid and epoch-making de velopment. This is partly due to rapid development of the experimental techniques which have enabled the production of relatively dense, non interacting microclusters of various sizes in the form of cluster beams, thus allowing measurement of the properties of a free microcluster of a given size.

Microcluster Physics

Microcluster Physics
Author: Satoru Sugano
Publisher: Springer Science & Business Media
Total Pages: 246
Release: 2013-03-07
Genre: Science
ISBN: 364258926X

A lucid account of the fundamental physics of all types of microclusters, outlining the dynamics and static properties of this new phase of matter between a solid and a molecule. Since the book's first publication, the field of microclusters has experienced surprising developments, which are reviewed in this new edition: The determination of atomic structure, spontaneous alloying, super-shell, fission, fragmentation, evaporation, magnetism, fullerenes, nanotubes, atomic structure of large silicon clusters, superfluidity of a He cluster, water clusters in liquid, electron correlation and optimizsation of the geometry, and scattering.

Electronic Structure of Clusters

Electronic Structure of Clusters
Author:
Publisher: Academic Press
Total Pages: 501
Release: 1998-04-10
Genre: Science
ISBN: 0080582540

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys"

Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On
Author: Ole Krogh Andersen
Publisher: World Scientific
Total Pages: 396
Release: 1995-02-23
Genre: Science
ISBN: 9814583278

Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

Progress in Inorganic Chemistry, Volume 32

Progress in Inorganic Chemistry, Volume 32
Author: Stephen J. Lippard
Publisher: John Wiley & Sons
Total Pages: 722
Release: 2009-09-17
Genre: Science
ISBN: 0470166886

This comprehensive series of volumes on inorganic chemistry provides inorganic chemists with a forum for critical, authoritative evaluations of advances in every area of the discipline. Every volume reports recent progress with a significant, up-to-date selection of papers by internationally recognized researchers, complemented by detailed discussions and complete documentation. Each volume features a complete subject index and the series includes a cumulative index as well.