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Author : William Graham Richards,H. P. Trivedi,D. L. Cooper
Publisher : Oxford University Press, USA
Page : 126 pages
File Size : 48,8 Mb
Release : 1981
Category : Molecular orbitals
ISBN : UCAL:B5183832
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 46,8 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : Wiley-VCH Verlag GmbH
Page : 414 pages
File Size : 52,9 Mb
Release : 1995
Category : Chemistry
ISBN : 1560819154
This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Author : Kenny B. Lipkowitz,Raima Larter,Thomas R. Cundari,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 485 pages
File Size : 49,9 Mb
Release : 2004-08-16
Category : Science
ISBN : 9780471678847
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : Nicholas J. Turro
Publisher : University Science Books
Page : 644 pages
File Size : 53,9 Mb
Release : 1991
Category : Science
ISBN : 0935702717
During the last two decades the photochemistry of organic molecules has grown into an important and pervasive branch of organic chemistry. In Modern Molecular Photochemistry, the author brings students up to date with the advances in this field - the development of the theory of photoreactions, the utilization of photoreactions in synthetic sequences, and the advancement of powerful laser techniques to study the mechanisms of photoreactions.
Author : Coen de Graaf,Ria Broer
Publisher : Springer
Page : 246 pages
File Size : 48,9 Mb
Release : 2015-09-04
Category : Science
ISBN : 9783319229515
This textbook is the second volume in the Theoretical Chemistry and Computational Modeling series and aims to explain the theoretical basis of magnetic interactions at a level that will be useful for master students in physical, inorganic and organic chemistry. The book gives a treatment of magnetic interactions in terms of the phenomenological spin Hamiltonians that have been such powerful tools for chemistry and physics in the past half century, starting from the simple Heisenberg and Ising Hamiltonians and ending with Hamiltonians that include biquadratic, cyclic or anisotropic exchange. On the other hand, it also explains how quantum chemical methods, reaching from simple mean field methods to accurate models that include the effects of electron correlation and spin-orbit coupling, can help to understand the magnetic properties. Connecting the two perspectives is an essential aspect of the book, since it leads to a deeper understanding of the relation between physical phenomena and basic properties. It also makes clear that in many cases one can derive magnetic coupling parameters not only from experiment, but also from accurate ab initio calculations. The book starts with introducing a selection of basic concepts and tools. Throughout the book the text is interlarded with exercises, stimulating the students to not only read but also verify the assertions and perform (parts of) the derivations by themselves. In addition, each chapter ends with a number of problems that can be used to check whether the material has been understood.
Author : Wei Zhang
Publisher : World Scientific
Page : 308 pages
File Size : 52,9 Mb
Release : 2018-07-25
Category : Science
ISBN : 9789813272545
This is a review volume covering a wide range of topics in this newly developed research field. The intended audience corresponds to graduate students, post-docs and colleagues working in the field of cold atomic gases. This is the first review volume dedicated to this active research frontier, and provides a comprehensive and pedagogical summary of recent progresses in the field.
Author : Kimihiko Hirao
Publisher : World Scientific
Page : 343 pages
File Size : 45,6 Mb
Release : 2004
Category : Science
ISBN : 9789812794901
Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the SchrAdinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20OCo25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory."
Author : Baldassare Di Bartolo,Velda Goldberg
Publisher : Springer Science & Business Media
Page : 555 pages
File Size : 52,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461331742
This book presents an account of the NATO Advanced Study Institute on "Radiationless Processes," held in Erice, Italy, from November 18 to December 1, 1979. This meeting was organized by the International School of Atomic and Molecular Spectroscopy of the "Ettore Majorana" Centre for Scientific Culture. The objective of the Institute was to formulate a comprehensive treatment of the various processes by which molecules and crystals in excited electronic levels relax nonradiatively to the ground level. A total of 83 participants came from 62 laboratories and 22 nations (Australia, Belgium, Brasil, Canada, Czechoslovakia, France, F. R. Germany, Greece, Hungary, India, Ireland, Israel, Italy, Mexico, The Netherlands, Poland, Portugal, Switzerland, Turkey, United Kingdom, United States, and U.S.S.R.). The secretaries of the Institute were: Velda Goldberg for the scientific aspects and Antonino La Francesca for the administrative aspects of the meeting. Eleven series of lectures for a total of 36 hours were given. Nine "long" seminars and 7 "short" seminars were also presented. In addition, two informal seminars and 2 round-table discussions were held. After an introductory overview of the theory of radiation1ess processes, the Institute dealt firstly with the interaction of electrons with the distribution of vibrational modes in simple molecules, then with the increasingly complex situation found in large lsolated molecules, gnd finally with the coupling of excited electrons with the continuous phonon distribution in insulating solids.
Author : Kenneth G. Dyall,Knut Faegri Jr.
Publisher : Oxford University Press
Page : 544 pages
File Size : 51,8 Mb
Release : 2007-04-19
Category : Science
ISBN : 9780190286378
This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Author : William Weltner
Publisher : Courier Corporation
Page : 460 pages
File Size : 49,5 Mb
Release : 1989-01-01
Category : Science
ISBN : 0486661407
This comprehensive graduate-level text by a leading researcher in atomic and molecular spectroscopy explores the electron-spin-resonance theory of randomly oriented molecules. "I recommend it highly." ? American Scientist. 119 illustrations.
Author : Mitchel Weissbluth
Publisher : Elsevier
Page : 730 pages
File Size : 41,7 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323142946
Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.
Author : Anonim
Publisher : Academic Press
Page : 382 pages
File Size : 44,7 Mb
Release : 1988-08-01
Category : Science
ISBN : 9780080582443
Advances in Quantum Chemistry
Author : Luciano Colombo
Publisher : IOP ebooks
Page : 0 pages
File Size : 51,8 Mb
Release : 2023-10-09
Category : Science
ISBN : 0750357320
This second edition course text introduces the fundamental quantum physics of atoms and molecules. With revised and extended content, this book is the first volume in a series of three aiming to present a broad coverage of atomic, molecular, solid-state and statistical physics. Divided into three parts, the first provides a historical perspective leading to the contemporary view of atomic and molecular physics, outlining the principles of non-relativistic quantum mechanics. The second covers the physical description of atoms and their interaction with radiation, whilst the third deals with molecular physics. The book's pedagogical features include conceptual layout sections that define the goals of each chapter, a simplified but rigorous mathematical apparatus, and a thorough discussion of approximations used to develop the adopted physical models. Key Features Fills a gap for a self-contained undergraduate textbook in atomic and molecular physics Is tailored for a one-semester course Focuses on a selected set of topics, whilst also providing substantial, in-depth coverage of the subject Emphasises phenomenology rather than mathematics/formalism Uses various pedagogical features, including end-of-chapter exercises with solutions
Author : Nicholas J. Turro,V. Ramamurthy,Juan C. Scaiano
Publisher : University Science Books
Page : 522 pages
File Size : 46,6 Mb
Release : 2009-01-16
Category : Science
ISBN : 1891389572
This text develops photochemical and photophysical concepts from a set of familiar principles. Principles of Molecular Photochemistry provides in-depth coverage of electronic spin, the concepts of electronic energy transfer and electron transfer, and the progress made in theoretical and experimental electron transfer.