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Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 9400990278
Category : Science
Languages : en
Pages : 290
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Book Description
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 9400990278
Category : Science
Languages : en
Pages : 290
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Book Description
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Category : Science
Languages : en
Pages : 344
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Book Description
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author: Kenichi Fukui
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
Author: C.E. Dykstra
Publisher: Springer Science & Business Media
ISBN: 940096451X
Category : Science
Languages : en
Pages : 241
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Book Description
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Author:
Publisher:
ISBN:
Category : Monographic series
Languages : en
Pages : 1858
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Book Description
Vols. for 1980- issued in three parts: Series, Authors, and Titles.
Author: Per-Olov Löwdin
Publisher:
ISBN:
Category :
Languages : en
Pages : 457
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Book Description
Author: David Yarkony
Publisher: World Scientific
ISBN: 9789810229887
Category : Science
Languages : en
Pages : 788
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Book Description
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author: E. Kochanski
Publisher: Springer Science & Business Media
ISBN: 9401126984
Category : Science
Languages : en
Pages : 448
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Book Description
The scope of this paper is to recall fundamental notions of the molecular spectroscopy and dynamics, necessary for discussion of photophysical and photochemical processes in condensed phases. We will thus treat in a more detailed way the specific features which are important for molecular systems strongly interacting with their environment. Other aspects such as the time evolution of isolated molecules, single-level excitation and state-to-state chemistry, important for the gas-phase photophysics are omitted. We start (Sec.2) with a brief description of radiative processes (light absorption and emission) in molecules. In the quantum-mechanical treatment of this problem, the appropriate basis is that of so-called zero-order states, corresponding to the traditional scheme of electronic states (singlets, doublets, triplets etc.) and vibrational levels belonging to each state. The important point will be deduction of selection rules for most radiative transitions. At this stage all molecular states are considered as stationary states. In order to treat the breakdown of simple selection rules and non-radiative transitions between individual molecular states, it is necessary to take into account the mechanisms coupling the zero-order states (Sec.3). We will first focus on intramolecular coupling effects and then discuss the solvent effects on intramolecular relaxation processes. The problem of the non-radiative transfer of the electronic energy between different molecules - closely related to that of the energy dissipation within a single molecule will be treated in Sec.4.
Author: P Cvitanovic
Publisher: Routledge
ISBN: 1351406035
Category : Science
Languages : en
Pages : 911
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Book Description
Nature provides many examples of physical systems that are described by deterministic equations of motion, but that nevertheless exhibit nonpredictable behavior. The detailed description of turbulent motions remains perhaps the outstanding unsolved problem of classical physics. In recent years, however, a new theory has been formulated that succeeds in making quantitative predictions describing certain transitions to turbulence. Its significance lies in its possible application to large classes (often very dissimilar) of nonlinear systems. Since the publication of Universality in Chaos in 1984, progress has continued to be made in our understanding of nonlinear dynamical systems and chaos. This second edition extends the collection of articles to cover recent developments in the field, including the use of statistical mechanics techniques in the study of strange sets arising in dynamics. It concentrates on the universal aspects of chaotic motions, the qualitative and quantitative predictions that apply to large classes of physical systems. Much like the previous edition, this book will be an indispensable reference for researchers and graduate students interested in chaotic dynamics in the physical, biological, and mathematical sciences as well as engineering.
Author: Debashis Mukherjee
Publisher: Springer Science & Business Media
ISBN: 3642613306
Category : Science
Languages : en
Pages : 551
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Book Description
This volume features invited lectures presented in the workshop-cum-symposium on aspects of many-body effects in molecules and extended systems, Calcutta, February 1 - 10, 1988. The organizers invited leading experts to present recent developments of many-body methods as applied to molecules and condensed systems. The panorama portrayed is quite broad, but by no means exhaustive. The emphasis is undoubtedly on a "molecular point of view".
