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Author : J. E. House
Publisher : Academic Press
Page : 310 pages
File Size : 50,7 Mb
Release : 2004
Category : Science
ISBN : 9780123567710
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).
Author : Michael P. Mueller
Publisher : Springer Science & Business Media
Page : 277 pages
File Size : 54,5 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306475665
As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Author : J. E. House
Publisher : Academic Press
Page : 372 pages
File Size : 54,7 Mb
Release : 2017-04-19
Category : Science
ISBN : 9780128092552
Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models—including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom—are clearly and completely presented. Applications of these models to selected “real world topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest. Accessible style and colorful illustrations make the content appropriate for professional researchers and students alike Presents results of quantum mechanical calculations that can be performed with readily available software Provides exceptionally clear discussions of spin-orbit coupling and group theory, and comprehensive coverage of barrier penetration (quantum mechanical tunneling) that touches upon hot topics, such as superconductivity and scanning tunneling microscopy Problems given at the end of each chapter help students to master concepts
Author : Tamás Veszprémi,Miklós Fehér
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 49,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461541899
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Author : C. L. Tang
Publisher : Cambridge University Press
Page : 232 pages
File Size : 47,8 Mb
Release : 2005-06-23
Category : Science
ISBN : 0521829526
The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner, leading toward applications in solid-state electronics and optics. Following a logical sequence, the book focuses on key ideas and is conceptually and mathematically self-contained.
Author : Michael P. Mueller
Publisher : Unknown
Page : 280 pages
File Size : 42,7 Mb
Release : 2014-01-15
Category : Electronic
ISBN : 1475775229
Author : James E. House
Publisher : Unknown
Page : 128 pages
File Size : 46,6 Mb
Release : 2003
Category : Electronic
ISBN : 1306738253
Author : Attila Szabo,Neil S. Ostlund
Publisher : Courier Corporation
Page : 480 pages
File Size : 43,7 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134598
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.
Author : V.P. Gupta
Publisher : Academic Press
Page : 478 pages
File Size : 52,7 Mb
Release : 2015-10-15
Category : Science
ISBN : 9780128035016
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
Author : R Anantharaman
Publisher : Unknown
Page : 824 pages
File Size : 47,7 Mb
Release : 2000-01-01
Category : Electronic
ISBN : 0333933362
This edition equips the reader with a complete understanding of fundamental topics like the concepts of operators and oscillatory and wave motions, gamma functions and cyclic determinants, whose knowledge is indispensable for studying other advanced treatises on Quantum Chemistry. This book will be of use to students and teachers of Quantum Chemistry.
Author : Belal E. Baaquie
Publisher : Springer Science & Business Media
Page : 274 pages
File Size : 52,6 Mb
Release : 2013-01-26
Category : Science
ISBN : 9781461462248
The Theoretical Foundations of Quantum Mechanics addresses fundamental issues that are not discussed in most books on quantum mechanics. This book focuses on analyzing the underlying principles of quantum mechanics and explaining the conceptual and theoretical underpinning of quantum mechanics. In particular, the concepts of quantum indeterminacy, quantum measurement and quantum superposition are analyzed to clarify the concepts that are implicit in the formulation of quantum mechanics. The Schrodinger equation is never solved in the book. Rather, the discussion on the fundamentals of quantum mechanics is treated in a rigorous manner based on the mathematics of quantum mechanics. The new concept of the interplay of empirical and trans-empirical constructs in quantum mechanics is introduced to clarify the foundations of quantum mechanics and to explain the counter-intuitive construction of nature in quantum mechanics. The Theoretical Foundations of Quantum Mechanics is aimed at the advanced undergraduate and assumes introductory knowledge of quantum mechanics. Its objective is to provide a solid foundation for the reader to reach a deeper understanding of the principles of quantum mechanics.
Author : Linus Pauling,E. Bright Wilson
Publisher : Courier Corporation
Page : 496 pages
File Size : 51,9 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134932
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.
Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 780 pages
File Size : 47,9 Mb
Release : 2009-02-17
Category : Science
ISBN : 9783527312924
"Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.
Author : Jean-Louis Calais
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 52,9 Mb
Release : 1994-10-28
Category : Science
ISBN : 0471594350
A comprehensive, practical examination of the basic principles andinner mechanics of matter . . . Moving from pure principles to real applications, the QuantumChemistry Workbook is a step-by-step study guide to the innerworkings of nature's fundamental systems: free atoms, smallmolecules, polymers, and crystals. Beginning with a short, clearsummary of the basics of quantum mechanics, the Workbook offers achapter-by-chapter exposition in a highly interactive exercise andquestion format that allows readers to work through the mainconcepts discussed. Not simply a conventional workbook, the QuantumChemistry Workbook encourages discovery and original reflection,allowing users, through its rigorous give and take, to discover theintriguing connections hidden within the science. The Workbookincludes: * A comparative overview of how basic concepts and principlesactually work in free atoms, small molecules, polymers, andcrystals * A practical look at the approximation level of a one-electrontype * A complete examination of momentum space, with numerousconceptual illustrations * Atomic units used throughout An essential companion to any textbook on chemistry and physics,the Quantum Chemistry Workbook is ideal for professors interestedin giving students a firm grasp of the working basics of thescience. For students and professionals interested in pursuing thefundamentals of quantum chemistry on their own, the Workbook is anincomparable introduction and study tool.
Author : Steven A. Adelman
Publisher : CRC Press
Page : 464 pages
File Size : 50,8 Mb
Release : 2021-08-01
Category : Science
ISBN : 9781498734004
Quantum mechanics is a general theory of the motions, structures, properties, and behaviors of particles of atomic and subatomic dimensions. While quantum mechanics was created in the first third of the twentieth century by a handful of theoretical physicists working on a limited number of problems, it has further developed and is now applied by a great number of people working on a vast range of problems in wide areas of science and technology. Basic Molecular Quantum Mechanics introduces quantum mechanics by covering the fundamentals of quantum mechanics and some of its most important chemical applications: vibrational and rotational spectroscopy and electronic structure of atoms and molecules. Thoughtfully organized, the author builds up quantum mechanics systematically with each chapter preparing the student for the more advanced chapters and complex applications. Additional features include the following: This book presents rigorous and precise explanations of quantum mechanics and mathematical proofs. It contains qualitative discussions of key concepts with mathematics presented in the appendices. It provides problems and solutions at the end of each chapter to encourage understanding and application. This book is carefully written to emphasize its applications to chemistry and is a valuable resource for advanced undergraduates and beginning graduate students specializing in chemistry, in related fields such as chemical engineering and materials science, and in some areas of biology.
