Spin-orbit Coupling in Molecules PDF Download

Author: William Graham Richards
Publisher: Oxford University Press, USA
ISBN:
Category : Molecular orbitals
Languages : en
Pages : 126

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Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0471458813
Category : Science
Languages : en
Pages : 431

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Book Description
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
Publisher: Wiley-VCH Verlag GmbH
ISBN: 9781560819158
Category : Chemistry
Languages : en
Pages : 414

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This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.

Author: Wei Zhang
Publisher: World Scientific
ISBN: 9813272546
Category : Science
Languages : en
Pages : 307

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Book Description
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: Craig William Brown
Publisher:
ISBN:
Category :
Languages : en
Pages : 116

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Author: Dmitri G. Fedorov
Publisher:
ISBN:
Category :
Languages : en
Pages : 294

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Theoretical models to study spin-obit coupling with multi-configurational wavefunctions have been developed both methodologically and implemented into the widely distributed quantum chemistry package GAMESS. Various aspects of making the spin-orbit coupling studies more efficient and thus more available, such as extensive usage of symmetry and parallelisation have been studied. A theoretical development of one, two and partial two electron approaches to spin-orbit coupling is given and tested on a representative set of molecules. A new accurate method to study the vibrational structure of molecules, limited in the current formulation to diatomics, has been proposed. Two chemically interesting systems have been studied, the reaction path of titanium cation and ethane, and the vibrational structure of CO and 02+.

Author: Coen de Graaf
Publisher: Springer
ISBN: 3319229516
Category : Science
Languages : en
Pages : 253

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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: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 0190286377
Category : Science
Languages : en
Pages : 544

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Book Description
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: Li Wei
Publisher: John Wiley & Sons
ISBN: 3527344314
Category : Science
Languages : en
Pages : 290

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Book Description
Hybrid organic-inorganic perovskites (HOIPs) have attracted substantial interest due to their chemical variability, structural diversity and favorable physical properties the past decade. This materials class encompasses other important families such as formates, azides, dicyanamides, cyanides and dicyanometallates. The book summarizes the chemical variability and structural diversity of all known hybrid organic-inorganic perovskites subclasses including halides, azides, formates, dicyanamides, cyanides and dicyanometallates. It also presents a comprehensive account of their intriguing physical properties, including photovoltaic, optoelectronic, dielectric, magnetic, ferroelectric, ferroelastic and multiferroic properties. Moreover, the current challenges and future opportunities in this exciting field are also been discussed. This timely book shows the readers a complete landscape of hybrid organic-inorganic pervoskites and associated multifuctionalities.

Author: Roland Winkler
Publisher: Springer Science & Business Media
ISBN: 9783540011873
Category : Technology & Engineering
Languages : en
Pages : 244

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Book Description
The first part provides a general introduction to the electronic structure of quasi-two-dimensional systems with a particular focus on group-theoretical methods. The main part of the monograph is devoted to spin-orbit coupling phenomena at zero and nonzero magnetic fields. Throughout the book, the main focus is on a thorough discussion of the physical ideas and a detailed interpretation of the results. Accurate numerical calculations are complemented by simple and transparent analytical models that capture the important physics.