Quantum Chemistry and Spectroscopy

Pearson New International Edition

Author: Thomas Engel

Publisher: Pearson

ISBN: 9781292039510

Category:

Page: 450

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Engel and Reid's Quantum Chemistry and Spectroscopy gives students a contemporary and accurate overview of physical chemistry while focusing on basic principles that unite the sub-disciplines of the field. The Third Edition continues to emphasize fundamental concepts and presents cutting-edge research developments that demonstrate the vibrancy of physical chemistry today. MasteringChemistry(R) for Physical Chemistry - a comprehensive online homework and tutorial system specific to Physical Chemistry - is available for the first time with Engel and Reid to reinforce students' understanding of complex theory and to build problem-solving skills throughout the course.

Ideas of Quantum Chemistry

Author: Lucjan Piela

Publisher: Elsevier

ISBN: 0444594574

Category: Science

Page: 1078

View: 6011

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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among 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 digestible 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. An appendix on the Internet supplements this book. 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

Quantum Chemistry

Author: Ira N. Levine

Publisher: Pearson Higher Ed

ISBN: 0321918185

Category: Science

Page: 768

View: 3768

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This is the eBook of the printed book and may not include any media, website access codes, or print supplements that may come packaged with the bound book. Known for its solid presentation of mathematics, this bestseller is a rigorous but accessible introduction to both quantum chemistry and the math needed to master it. Quantum Chemistry, Seventh Edition covers quantum mechanics, atomic structure, and molecular electronic structure, and provides a thorough, unintimidating treatment of operators, differential equations, simultaneous linear equations, and other areas of required math. Practical for readers in all branches of chemistry, the new edition reflects the latest quantum chemistry research and methods of computational chemistry, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties.

Quantum Mechanics for Chemists

Author: David O. Hayward

Publisher: Royal Society of Chemistry

ISBN: 9780854046072

Category: Education

Page: 184

View: 2866

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This book is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics.

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer

ISBN: 3319309161

Category: Science

Page: 728

View: 4511

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This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>

Advances in Quantum Chemistry

Author: John R. Sabin,Erkki J. Brandas

Publisher: Elsevier

ISBN: 0080467393

Category: Science

Page: 332

View: 2731

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. Publishes articles, invited reviews and proceedings of major international conferences and workshops Compiled by the leading international researchers in quantum and theoretical chemistry Highlights the important, interdisciplinary developments

Quantum Mechanics in Chemistry

Author: George C. Schatz,Mark A. Ratner

Publisher: Courier Corporation

ISBN: 0486136728

Category: Science

Page: 384

View: 3778

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Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.

Modern Quantum Chemistry

Introduction to Advanced Electronic Structure Theory

Author: Attila Szabo,Neil S. Ostlund

Publisher: Courier Corporation

ISBN: 0486134598

Category: Science

Page: 480

View: 9798

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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.

Introduction to Quantum Mechanics with Applications to Chemistry

Author: Linus Pauling,E. Bright Wilson

Publisher: Courier Corporation

ISBN: 0486134938

Category: Science

Page: 496

View: 4441

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Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Quantum Chemistry

Author: John P. Lowe

Publisher: Elsevier

ISBN: 0080515541

Category: Science

Page: 711

View: 6226

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Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. Assumes little mathematical or physical sophistication Emphasizes understanding of the techniques and results of quantum chemistry Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration Provides a new chapter on molecular orbital theory of periodic systems Features new exercise sets with solutions Includes a helpful new appendix that compiles angular momentum rules from operator algebra

Quantum Chemistry

A Unified Approach Second Edition

Author: David B Cook

Publisher: World Scientific Publishing Company

ISBN: 1911299581

Category: Science

Page: 332

View: 5732

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This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry. Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter. The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.

Computational Organic Chemistry

Author: Steven M. Bachrach

Publisher: John Wiley & Sons

ISBN: 1118671228

Category: Science

Page: 632

View: 674

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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 375

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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Principles of Quantum Mechanics

As Applied to Chemistry and Chemical Physics

Author: Donald D. Fitts

Publisher: Cambridge University Press

ISBN: 9780521651240

Category: Science

Page: 351

View: 3954

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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.

Quantum Chemistry

Author: Donald Allan McQuarrie

Publisher: University Science Books

ISBN: 9781891389504

Category: Science

Page: 690

View: 3836

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One of the best-selling Quantum Chemistry textbooks in the US.

Principles and Applications of Quantum Chemistry

Author: V.P. Gupta

Publisher: Academic Press

ISBN: 0128035013

Category: Science

Page: 478

View: 6696

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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

Mathematics for Quantum Chemistry

Author: Jay Martin Anderson

Publisher: Courier Corporation

ISBN: 0486151484

Category: Science

Page: 160

View: 8795

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Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Intermediate Quantum Mechanics

Third Edition

Author: Roman Jackiw

Publisher: CRC Press

ISBN: 0429962193

Category: Science

Page: 416

View: 4721

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Graduate students in both theoretical and experimental physics will find this third edition of Intermediate Quantum Mechanics , refined and updated in 1986, indispensable. The first part of the book deals with the theory of atomic structure, while the second and third parts deal with the relativistic wave equations and introduction to field theory, making Intermediate Quantum Mechanics more complete than any other single-volume work on the subject.

Fundamentals of Quantum Chemistry

Author: J. E. House

Publisher: Academic Press

ISBN: 9780123567710

Category: Science

Page: 291

View: 3704

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This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).