Basic Principles And Techniques Of Molecular Quantum Mechanics

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Basic Principles and Techniques of Molecular Quantum Mechanics

Author : Ralph E. Christoffersen
Publisher : Springer Science & Business Media
Page : 698 pages
File Size : 47,7 Mb
Release : 2013-03-08
Category : Science
ISBN : 9781468463606

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Basic Principles and Techniques of Molecular Quantum Mechanics by Ralph E. Christoffersen Pdf

New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.

Methods of Molecular Quantum Mechanics

Author : R. McWeeny
Publisher : Unknown
Page : 598 pages
File Size : 50,5 Mb
Release : 1989
Category : Science
ISBN : UCSD:31822004082392

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Methods of Molecular Quantum Mechanics by R. McWeeny Pdf

Since this book was first published 20 years ago, there have been remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first edition have been absorbed into thegrowing field of "computational chemistry": but the whole fabric of the subject has also changed under the impact of techniques originating in theoretical physics. Consequently, besides rewriting much of the original text, it has been necessary to add an almost equal amount of completely new material: this covers second quantization and diagrammatic perturbation theory,symmetric and unitary group methods, new forms of valence bond theory, dynamic properties and response, propagator and equation-of-motiontechniques and the theory of intermolecular forces. Problems (withhints on solutions) appear at the end of each chapter and form a valuable supplement to the text. Like the first edition, this is a "teaching book" which follows a deductive step-by-step path from basic principles up to the current frontiers of research. Although aimed primarily at graduate students and their teachers, it should be standard reference for all who come in contact with modern theories of the electronic structure and properties of molecules. The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, Mcweeny has completly revised the text and has added a wealth of new material and example problems.

Elementary Methods of Molecular Quantum Mechanics

Author : Valerio Magnasco
Publisher : Elsevier
Page : 748 pages
File Size : 47,7 Mb
Release : 2006-12-20
Category : Science
ISBN : 008046680X

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Elementary Methods of Molecular Quantum Mechanics by Valerio Magnasco Pdf

Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. * Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader * Provides educational training in basic methodology

Principles of Quantum Chemistry

Author : David V. George
Publisher : Elsevier
Page : 284 pages
File Size : 40,8 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483278551

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Principles of Quantum Chemistry by David V. George Pdf

Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.

Molecular Quantum Mechanics

Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Page : 552 pages
File Size : 54,7 Mb
Release : 2011
Category : Science
ISBN : 9780199541423

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Molecular Quantum Mechanics by Peter W. Atkins,Ronald S. Friedman Pdf

This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Principles of Quantum Mechanics

Author : Donald D. Fitts
Publisher : Cambridge University Press
Page : 366 pages
File Size : 40,5 Mb
Release : 1999-08-26
Category : Science
ISBN : 9780521651240

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Principles of Quantum Mechanics by Donald D. Fitts Pdf

This text presents a rigorous mathematical account of the principles of quantum mechanics, in particular as applied to chemistry and chemical physics. Applications are used as illustrations of the basic theory. The first two chapters serve as an introduction to quantum theory, although it is assumed that the reader has been exposed to elementary quantum mechanics as part of an undergraduate physical chemistry or atomic physics course. Following a discussion of wave motion leading to Schrödinger's wave mechanics, the postulates of quantum mechanics are presented along with essential mathematical concepts and techniques. The postulates are rigorously applied to the harmonic oscillator, angular momentum, the hydrogen atom, the variation method, perturbation theory, and nuclear motion. Modern theoretical concepts such as hermitian operators, Hilbert space, Dirac notation, and ladder operators are introduced and used throughout. This text is appropriate for beginning graduate students in chemistry, chemical physics, molecular physics and materials science.

Principles and Applications of Quantum Chemistry

Author : V.P. Gupta
Publisher : Academic Press
Page : 478 pages
File Size : 53,9 Mb
Release : 2015-10-15
Category : Science
ISBN : 9780128035016

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Principles and Applications of Quantum Chemistry by V.P. Gupta Pdf

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

Elementary Molecular Quantum Mechanics

Author : Valerio Magnasco
Publisher : Elsevier
Page : 1012 pages
File Size : 41,8 Mb
Release : 2013-08-07
Category : Science
ISBN : 9780444626660

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Elementary Molecular Quantum Mechanics by Valerio Magnasco Pdf

The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics Simplifies all mathematical formulae for the reader Provides educational training in basic methodology

Methods of Molecular Quantum Mechanics

Author : R. McWeeny,B. T. Sutcliffe
Publisher : Unknown
Page : 307 pages
File Size : 45,7 Mb
Release : 2000
Category : Electronic
ISBN : OCLC:959792921

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Methods of Molecular Quantum Mechanics by R. McWeeny,B. T. Sutcliffe Pdf

Introduction to Quantum Mechanics

Author : Sy M. Blinder
Publisher : Elsevier
Page : 352 pages
File Size : 49,7 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780080489285

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Introduction to Quantum Mechanics by Sy M. Blinder Pdf

Introduction to Quantum Mechanics provides a lucid, up-to-date introduction to the principles of quantum mechanics at the level of undergraduates and first-year graduate students in chemistry, materials science, biology and related fields. It shows how the fundamental concepts of quantum theory arose from classic experiments in physics and chemistry, and presents the quantum-mechanical foundations of modern techniques including molecular spectroscopy, lasers and NMR. Blinder also discusses recent conceptual developments in quantum theory, including Schrödinger's Cat, the Einstein-Podolsky-Rosen experiment, Bell's theorem and quantum computing. Clearly presents the basics of quantum mechanics and modern developments in the field Explains applications to molecular spectroscopy, lasers, NMR, and MRI Introduces new concepts such as Schrödinger's Cat, Bell's Theorem, and quantum computing Includes full-color illustrations, proven pedagogical features, and links to online materials

Methods of Molecular Quantum Mechanics

Author : Valerio Magnasco
Publisher : John Wiley & Sons
Page : 299 pages
File Size : 53,6 Mb
Release : 2009-10-29
Category : Science
ISBN : 9780470684542

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Methods of Molecular Quantum Mechanics by Valerio Magnasco Pdf

Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Quantum Mechanics

Author : Louis Marchildon
Publisher : Springer
Page : 560 pages
File Size : 45,9 Mb
Release : 2010-12-05
Category : Science
ISBN : 3642077676

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Quantum Mechanics by Louis Marchildon Pdf

This fresh and original text on quantum mechanics focuses on: the development of numerical methods for obtaining specific results; the presentation of group theory and the systematic use of operators; the introduction of the functional integral and its applications in approximation; the discussion of distant correlations and experimental measurements. Numerous exercises with hints and solutions, examples and applications, and a guide to key references help the student to work with the text.

Quantum Chemistry

Author : John Lowe
Publisher : Elsevier
Page : 618 pages
File Size : 40,8 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323141161

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Quantum Chemistry by John Lowe Pdf

Quantum Chemistry covers the basic principles, methods, and results of quantum chemistry, providing insights on electron behavior. This book is organized into 14 chapters that focus on ground state molecular orbital theory. After briefly dealing with some of the concepts of classical physics, the book goes on describing some simple but important particle systems. It then examines several systems with discontinuous potential energies, such as the simple harmonic oscillator and the hydrogen-like ion system. A chapter presents a set of postulates and theorems that form the formal foundation of quantum mechanics. Considerable chapters are devoted to various quantum chemical methods, as well as their basic features and application to molecular orbital evaluation. These methods include Huckel molecular orbital, variation, linear variation, extended Huckel, and SCF-LCAO-MO. The concluding chapters deal with the development of theories for molecular orbital, including time-independent Rayleigh-Schrodinger perturbation, group, and qualitative molecular orbital theories. Supplemental texts of the more complicated derivations or proofs and problems encountered in quantum chemistry are also provided. This book is an introductory text intended for organic, inorganic, and physical chemists, as well as for graduate and undergraduate students.

Molecular Physics and Elements of Quantum Chemistry

Author : Hermann Haken,Hans Christoph Wolf
Publisher : Springer Science & Business Media
Page : 412 pages
File Size : 47,6 Mb
Release : 2013-03-09
Category : Science
ISBN : 9783662030752

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Molecular Physics and Elements of Quantum Chemistry by Hermann Haken,Hans Christoph Wolf Pdf

This textbook introduces the molecular and quantum chemistry needed to understand the physical properties of molecules and their chemical bonds. It follows the authors' earlier textbook "The Physics of Atoms and Quanta" and presents both experimental and theoretical fundamentals for students in physics and physical and theoretical chemistry. The new edition treats new developments in areas such as high-resolution two-photon spectroscopy, ultrashort pulse spectroscopy, photoelectron spectroscopy, optical investigation of single molecules in condensed phase, electroluminescence, and light-emitting diodes.

Methods of Molecular Quantum Mechanics

Author : R. McWeeny,Brian T. Sutcliffe
Publisher : Unknown
Page : 318 pages
File Size : 49,5 Mb
Release : 1969
Category : Science
ISBN : MINN:31951000467159D

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Methods of Molecular Quantum Mechanics by R. McWeeny,Brian T. Sutcliffe Pdf

The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)