Basic Principles and Techniques of Molecular Quantum Mechanics

Basic Principles and Techniques of Molecular Quantum Mechanics

Author: Ralph E. Christoffersen

Publisher: Springer Science & Business Media

Published: 2013-03-08

Total Pages: 698

ISBN-13: 1468463608

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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.


Principles of Quantum Mechanics

Principles of Quantum Mechanics

Author: Donald D. Fitts

Publisher: Cambridge University Press

Published: 1999-08-26

Total Pages: 366

ISBN-13: 0521651247

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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

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


Molecular Quantum Mechanics

Molecular Quantum Mechanics

Author: Peter W. Atkins

Publisher: Oxford University Press

Published: 2011

Total Pages: 552

ISBN-13: 0199541426

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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.


Molecular Quantum Electrodynamics

Molecular Quantum Electrodynamics

Author: D. P. Craig

Publisher: Courier Corporation

Published: 2012-11-13

Total Pages: 338

ISBN-13: 0486135632

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Self-contained, systematic introduction examines application of quantum electrodynamics to interpretation of optical experiments on atoms and molecules and explains the quantum theory of electromagnetic radiation and its interaction with matter.


Introduction to Quantum Mechanics

Introduction to Quantum Mechanics

Author: S.M. Blinder

Publisher: Academic Press

Published: 2020-10-09

Total Pages: 436

ISBN-13: 0128223111

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Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. - Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications - Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers - Presents additional problems and exercises to further support learning


Methods in Computational Molecular Physics

Methods in Computational Molecular Physics

Author: Geerd H.F. Diercksen

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 367

ISBN-13: 9400972008

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This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.


Quantum-Mechanical Signal Processing and Spectral Analysis

Quantum-Mechanical Signal Processing and Spectral Analysis

Author: Dzevad Belkic

Publisher: CRC Press

Published: 2019-08-22

Total Pages: 486

ISBN-13: 9781420033601

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Quantum-Mechanical Signal Processing and Spectral Analysis describes the novel application of quantum mechanical methods to signal processing across a range of interdisciplinary research fields. Conventionally, signal processing is viewed as an engineering discipline with its own specific scope, methods, concerns and priorities, not usually encompassing quantum mechanics. However, the dynamics of systems that generate time signals can be successfully described by the general principles and methods of quantum physics, especially within the Schroedinger framework. Most time signals that are measured experimentally are mathematically equivalent to quantum-mechanical auto-correlation functions built from the evolution operator and wavefunctions. This fact allows us to apply the rich conceptual strategies and mathematical apparatus of quantum mechanics to signal processing. Among the leading quantum-mechanical signal processing methods, this book emphasizes the role of Pade approximant and the Lanczos algorithm, highlighting the major benefits of their combination. These two methods are carefully incorporated within a unified framework of scattering and spectroscopy, developing an algorithmic power that can be exported to other disciplines. The novelty of the author's approach to key signal processing problems, the harmonic inversion and the moment problem, is in establishing the Pade approximant and Lanczos algorithm as entirely algerbraic spectral estimators. This is of paramount theoretical and practical importance, as now spectral analysis can be carried out from closed analytical expressions. This overrides the notorious mathematical ill-conditioning problems with round-off errors that plague inverse reconstructions in those fields that rely upon signal processing. Quantum-Mechanical Signal Processing and Spectral Analysis will be an invaluable resource for researchers involved in signal processing across a wide range of disciplines.


Quantum Mechanics I

Quantum Mechanics I

Author: Alberto Galindo

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 431

ISBN-13: 3642838545

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The first edition of this book was published in 1978 and a new Spanish e(,tition in 1989. When the first edition appeared, Professor A. Martin suggested that an English translation would meet with interest. Together with Professor A. S. Wightman, he tried to convince an American publisher to translate the book. Financial problems made this impossible. Later on, Professors E. H. Lieband W. Thirring proposed to entrust Springer-Verlag with the translation of our book, and Professor W. BeiglbOck accepted the plan. We are deeply grateful to all of them, since without their interest and enthusiasm this book would not have been translated. In the twelve years that have passed since the first edition was published, beautiful experiments confirming some of the basic principles of quantum me chanics have been carried out, and the theory has been enriched with new, im portant developments. Due reference to all of this has been paid in this English edition, which implies that modifications have been made to several parts of the book. Instances of these modifications are, on the one hand, the neutron interfer ometry experiments on wave-particle duality and the 27r rotation for fermions, and the crucial experiments of Aspect et al. with laser technology on Bell's inequalities, and, on the other hand, some recent results on level ordering in central potentials, new techniques in the analysis of anharmonic oscillators, and perturbative expansions for the Stark and Zeeman effects.


Computational Chemistry

Computational Chemistry

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

Published: 2007-05-08

Total Pages: 474

ISBN-13: 0306483912

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Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.