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Elementary Molecular Quantum Mechanics

Elementary Molecular Quantum Mechanics
  • Author : Valerio Magnasco
  • Publisher :Unknown
  • Release Date :2013-08-07
  • Total pages :1012
  • ISBN : 9780444626660
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Summary : 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

Elementary Methods of Molecular Quantum Mechanics

Elementary Methods of Molecular Quantum Mechanics
  • Author : Valerio Magnasco
  • Publisher :Unknown
  • Release Date :2006-12-20
  • Total pages :748
  • ISBN : 008046680X
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Summary : 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

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics
  • Author : R. McWeeny,Brian T. Sutcliffe
  • Publisher :Unknown
  • Release Date :1969
  • Total pages :307
  • ISBN : MINN:31951000467159D
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Summary : 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)

Elementary Quantum Chemistry

Elementary Quantum Chemistry
  • Author : Frank L. Pilar
  • Publisher :Unknown
  • Release Date :2001-01-01
  • Total pages :599
  • ISBN : 0486414647
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Summary : Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Ideas of Quantum Chemistry

Ideas of Quantum Chemistry
  • Author : Lucjan Piela
  • Publisher :Unknown
  • Release Date :2006-11-28
  • Total pages :1120
  • ISBN : 0080466761
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Summary : 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

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics
  • Author : Valerio Magnasco
  • Publisher :Unknown
  • Release Date :2010-01-12
  • Total pages :298
  • ISBN : 9780470684429
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Summary : 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.

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics
  • Author : R. McWeeny
  • Publisher :Unknown
  • Release Date :1992
  • Total pages :573
  • ISBN : 0124865526
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Summary : 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)

Quantum Mechanics For Organic Chemists

Quantum Mechanics For Organic Chemists
  • Author : Howard Zimmerman
  • Publisher :Unknown
  • Release Date :2012-12-02
  • Total pages :226
  • ISBN : 9780323159746
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Summary : Quantum Mechanics for Organic Chemists is based on the author's first-year graduate course on quantum mechanics for Organic Chemistry majors. The book not only makes a gradual transition from elementary to advanced, but also tries an approach that allows students to have a more intuitive learning. The book covers concepts in quantum physics and topics such as the LCAO-MO Huckel Approach; group theory; and extensions, modifications, and applications of the Huckel approach. Also included in the book are the areas of three-dimensional treatments; polyelectron wave functions; the Slater determinant; and Pople's SCF equations. The text is recommended for graduate students of organic chemistry who would like to know more about the applications of quantum mechanics in their field. Quantum physicists who are interested in the field of organic chemistry would also find the book appealing.

Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods

Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods
  • Author : G.H. Wagniere
  • Publisher :Unknown
  • Release Date :2012-12-06
  • Total pages :110
  • ISBN : 9783642930508
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Summary : These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.

Relativistic Quantum Chemistry

Relativistic Quantum Chemistry
  • Author : Markus Reiher,Alexander Wolf
  • Publisher :Unknown
  • Release Date :2009-02-17
  • Total pages :669
  • ISBN : 9783527312924
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Summary : 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 the contents: ∗ Fundamentals ∗ Relativistic Theory of a Free Electron: Dirac´s Equation ∗ Dirac Theory of a Single Electron in a Central Potential ∗ Many–Electron Theory I: Quantum Electrodynamics ∗ Many–Electron Theory II: Dirac–Hartree–Fock Theory ∗ Elimination of the Small Component ∗ Unitary Transformation Schemes ∗ Relativistic Density Functional Theory ∗ Physical Observables and Molecular Properties ∗ Interpretive Approach to Relativistic Quantum Chemistry 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.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
  • Author : Fabien Gatti
  • Publisher :Unknown
  • Release Date :2014-04-09
  • Total pages :273
  • ISBN : 9783642452901
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Summary : This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Computational Chemistry

Computational Chemistry
  • Author : Errol G. Lewars
  • Publisher :Unknown
  • Release Date :2007-05-08
  • Total pages :471
  • ISBN : 9780306483912
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Summary : 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.

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry
  • Author : Linus Pauling,E. Bright Wilson
  • Publisher :Unknown
  • Release Date :2012-06-08
  • Total pages :496
  • ISBN : 9780486134932
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Summary : 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.

Models for Bonding in Chemistry

Models for Bonding in Chemistry
  • Author : Valerio Magnasco
  • Publisher :Unknown
  • Release Date :2011-07-22
  • Total pages :232
  • ISBN : 9781119957348
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Summary : A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. In Chapter 3 the Hückel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.

Quantum Mechanics in Chemistry

Quantum Mechanics in Chemistry
  • Author : George C. Schatz,Mark A. Ratner
  • Publisher :Unknown
  • Release Date :2012-04-30
  • Total pages :384
  • ISBN : 9780486136721
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Summary : 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.

Elementary Quantum Chemistry, Second Edition

Elementary Quantum Chemistry, Second Edition
  • Author : Frank L. Pilar
  • Publisher :Unknown
  • Release Date :2013-08-22
  • Total pages :640
  • ISBN : 9780486143873
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Summary : Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Brief Review of Elementary Quantum Chemistry

Brief Review of Elementary Quantum Chemistry
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :2021
  • Total pages :229
  • ISBN : OCLC:47756287
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Summary : The Center for Computational Quantum Chemistry (CCQC) at the University of Georgia in Athens, Georgia, offers the full text of the August 1997 paper entitled "A Brief Review of Elementary Quantum Chemistry," written by C. David Sherrill. The paper highlights quantum mechanics, the Schrodinger equation, postulates of quantum mechanics, and molecular quantum mechanics, as well as some analytically soluble problems.

Uncommon Paths in Quantum Physics

Uncommon Paths in Quantum Physics
  • Author : Konstantin V. Kazakov
  • Publisher :Unknown
  • Release Date :2014-06-26
  • Total pages :206
  • ISBN : 9780128015988
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Summary : Quantum mechanics is one of the most fascinating, and at the same time most controversial, branches of contemporary science. Disputes have accompanied this science since its birth and have not ceased to this day. Uncommon Paths in Quantum Physics allows the reader to contemplate deeply some ideas and methods that are seldom met in the contemporary literature. Instead of widespread recipes of mathematical physics, based on the solutions of integro-differential equations, the book follows logical and partly intuitional derivations of non-commutative algebra. Readers can directly penetrate the abstract world of quantum mechanics. First book in the market that treats this newly developed area of theoretical physics; the book will thus provide a fascinating overview of the prospective applications of this area, strongly founded on the theories and methods that it describes. Provides a solid foundation for the application of quantum theory to current physical problems arising in the interpretation of molecular spectra and important effects in quantum field theory. New insight into the physics of anharmonic vibrations, more feasible calculations with improved precision.

Quantum Mechanics

Quantum Mechanics
  • Author : A. S. Davydov
  • Publisher :Unknown
  • Release Date :2013-10-22
  • Total pages :652
  • ISBN : 9781483187839
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Summary : Quantum Mechanics, Second Edition discusses the fundamental concepts and governing principles of quantum mechanics. The title details the physical ideas and the mathematical formalism of the quantum theory of the non-relativistic and quasi-relativistic motion of a single particle in an external field. The text first covers the basic concepts, and then proceeds to tackling the change of quantum states in time. Next, the selection examines the connection between quantum mechanics and classical mechanics. The book also discusses the simplest applications of quantum mechanics, along with the elementary representation theory. The book will be most useful to students of physics who are studying quantum mechanics. The text will also serve expert quantum physicists as a reference.

Fundamentals of Quantum Mechanics

Fundamentals of Quantum Mechanics
  • Author : J. E. House
  • Publisher :Unknown
  • Release Date :2017-04-19
  • Total pages :372
  • ISBN : 9780128092552
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Summary : 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

Quantum Chemistry

Quantum Chemistry
  • Author : Ajit Thakkar
  • Publisher :Unknown
  • Release Date :2017-10-03
  • Total pages :135
  • ISBN : 9781681746388
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Summary : This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.