Self-Consistent Fields in Atoms
Self-Consistent Fields in Atoms

Author: N. H. March

Publisher: Elsevier

Published: 2016-06-28

Total Pages: 244

ISBN-13: 1483140164

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Self-Consistent Fields in Atoms: Hartree and Thomas-Fermi atoms centers on atomic properties- energy levels, binding energies, how atoms scatter X-rays, what magnetic properties they have, and so on. This book is organized into two parts. Part I contains topics including central field wave functions and angular momentum operators; concept of self-consistent field; Thomas-Fermi atom; energies of atoms and ions; X-ray scattering and electron densities in atoms; and relativistic effects in heavy atoms. Part II discusses the wave mechanics of an atom with a non-Coulomb central field; the calculation of atomic fields; a statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic system of elements; and a simplification of the Hartree-Fock method.

Atoms and Molecules
Atoms and Molecules

Author: Mitchel Weissbluth

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 730

ISBN-13: 032314294X

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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.

Physics of Atoms and Ions
Physics of Atoms and Ions

Author: Boris M. Smirnov

Publisher: Springer Science & Business Media

Published: 2006-05-17

Total Pages: 451

ISBN-13: 0387217304

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Intended for advanced students of physics, chemistry and related disciplines, this text treats the quantum theory of atoms and ions within the framework of self-consistent fields. Data needed for the analysis of collisions and other atomic processes are also included.

Atomic Structure
Atomic Structure

Author: Colm T. Whelan

Publisher: Morgan & Claypool Publishers

Published: 2018-05-03

Total Pages: 88

ISBN-13: 1681748800

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A knowledge of atomic theory should be an essential part of every physicist's and chemist's toolkit. This book provides an introduction to the basic ideas that govern our understanding of microscopic matter, and the essential features of atomic structure and spectra are presented in a direct and easily accessible manner. Semi-classical ideas are reviewed and an introduction to the quantum mechanics of one and two electron systems and their interaction with external electromagnetic fields is featured. Multielectron atoms are also introduced, and the key methods for calculating their properties reviewed.

Principles and Applications of Quantum Chemistry
Principles and Applications of Quantum Chemistry

Author: V.P. Gupta

Publisher: Academic Press

Published: 2015-10-15

Total Pages: 480

ISBN-13: 0128035013

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Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools

Modern Quantum Chemistry
Modern Quantum Chemistry

Author: Attila Szabo

Publisher: Courier Corporation

Published: 2012-06-08

Total Pages: 484

ISBN-13: 0486134598

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This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

COSMO-RS
COSMO-RS

Author: Andreas Klamt

Publisher: Elsevier

Published: 2005-07-26

Total Pages: 247

ISBN-13: 0080455530

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The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program

Theoretical Chemistry Accounts
Theoretical Chemistry Accounts

Author: Christopher Cramer

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 205

ISBN-13: 3662104210

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For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.

Computational Methods in Quantum Chemistry
Computational Methods in Quantum Chemistry

Author: Ahmed A. Hasanein

Publisher: World Scientific

Published: 1996

Total Pages: 264

ISBN-13: 9789810226114

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An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation

Ideas of Quantum Chemistry
Ideas of Quantum Chemistry

Author: Lucjan Piela

Publisher: Elsevier

Published: 2006-11-28

Total Pages: 1122

ISBN-13: 0080466761

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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics