Elementary Methods of Molecular Quantum Mechanics

Elementary Methods of Molecular Quantum Mechanics
Author: Valerio Magnasco
Publsiher: Elsevier
Total Pages: 748
Release: 2006-12-20
ISBN: 9780080466804
Category: Science
Language: EN, FR, DE, ES & NL

Elementary Methods of Molecular Quantum Mechanics Book Excerpt:

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
Publsiher: Unknown
Total Pages: 307
Release: 1969
ISBN: 1928374650XXX
Category: Quantum chemistry
Language: EN, FR, DE, ES & NL

Methods of Molecular Quantum Mechanics Book Excerpt:

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 Molecular Quantum Mechanics

Elementary Molecular Quantum Mechanics
Author: Valerio Magnasco
Publsiher: Elsevier
Total Pages: 1012
Release: 2013-08-07
ISBN: 0444626662
Category: Science
Language: EN, FR, DE, ES & NL

Elementary Molecular Quantum Mechanics Book Excerpt:

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

Methods of Molecular Quantum Mechanics
Author: Valerio Magnasco
Publsiher: John Wiley & Sons
Total Pages: 298
Release: 2010-01-12
ISBN: 0470684429
Category: Science
Language: EN, FR, DE, ES & NL

Methods of Molecular Quantum Mechanics Book Excerpt:

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.

Problems in Structural Inorganic Chemistry

Problems in Structural Inorganic Chemistry
Author: Wai-Kee Li,Hung Kay Lee,Yu-San Cheung,Dennis Kee Pui Ng,Kendrew Kin Wah Mak,Thomas Chung Wai Mak
Publsiher: Oxford University Press, USA
Total Pages: 480
Release: 2018
ISBN: 0198823908
Category: Chemistry, Inorganic
Language: EN, FR, DE, ES & NL

Problems in Structural Inorganic Chemistry Book Excerpt:

This book consists of over 422 problems and their acceptable answers on structural inorganic chemistry at the senior undergraduate and beginning graduate level. The central theme running through these questions is symmetry, bonding and structure: molecular or crystalline. A wide variety of topics are covered, including Electronic States and Configurations of Atoms and Molecules, Introductory Quantum Chemistry, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, Crystal Structure, Transition Metal Chemistry, Metal Clusters: Bonding and Reactivity, and Bioinorganic Chemistry. The questions collected here originate from the examination papers and take-home assignments arising from the teaching of courses in Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, and X-Ray Crystallography by the book's two senior authors over the past five decades. The questions have been tested by generations of students taking these courses. The questions in this volume cover essentially all the topics in a typical course in structural inorganic chemistry. The text may be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level. It also serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry, co-authored by W.-K. Li, G.-D. Zhou, and T. C. W. Mak (Oxford University Press, 2008).

Models for Bonding in Chemistry

Models for Bonding in Chemistry
Author: Valerio Magnasco
Publsiher: John Wiley & Sons
Total Pages: 232
Release: 2011-07-22
ISBN: 1119957346
Category: Science
Language: EN, FR, DE, ES & NL

Models for Bonding in Chemistry Book Excerpt:

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.

Advanced Structural Inorganic Chemistry

Advanced Structural Inorganic Chemistry
Author: Wai-Kee Li,Gong-Du Zhou,Thomas Mak
Publsiher: OUP Oxford
Total Pages: 848
Release: 2008-03-27
ISBN: 0191527149
Category: Science
Language: EN, FR, DE, ES & NL

Advanced Structural Inorganic Chemistry Book Excerpt:

This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies. Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.

Molecular Physics and Elements of Quantum Chemistry

Molecular Physics and Elements of Quantum Chemistry
Author: Hermann Haken,Hans Christoph Wolf
Publsiher: Springer Science & Business Media
Total Pages: 407
Release: 2013-03-09
ISBN: 3662030756
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Physics and Elements of Quantum Chemistry Book Excerpt:

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.

Molecular Quantum Mechanics

Molecular Quantum Mechanics
Author: Peter W. Atkins,Ronald S. Friedman
Publsiher: Oxford University Press
Total Pages: 537
Release: 2011
ISBN: 0199541426
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Quantum Mechanics Book Excerpt:

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.

Nuclear Science Abstracts

Nuclear Science Abstracts
Author: Anonim
Publsiher: Unknown
Total Pages: 135
Release: 1973
ISBN: 1928374650XXX
Category: Nuclear energy
Language: EN, FR, DE, ES & NL

Nuclear Science Abstracts Book Excerpt:

Fundamentals of Quantum Mechanics

Fundamentals of Quantum Mechanics
Author: Sakir Erkoc
Publsiher: CRC Press
Total Pages: 433
Release: 2006-07-28
ISBN: 1000738191
Category: Science
Language: EN, FR, DE, ES & NL

Fundamentals of Quantum Mechanics Book Excerpt:

Providing a unified account of nonrelativistic quantum mechanics, Fundamentals of Quantum Mechanics covers the principles and formalism of quantum mechanics and the development and application of general techniques for the solution of quantum mechanical problems. The author has done everything possible to make the math in this book accessible.The b

Molecular Dynamics

Molecular Dynamics
Author: Alexander Vakhrushev
Publsiher: BoD – Books on Demand
Total Pages: 100
Release: 2018-08-01
ISBN: 1789235243
Category: Computers
Language: EN, FR, DE, ES & NL

Molecular Dynamics Book Excerpt:

This book is devoted to a description of the modeling of nanosystems and a detailed exposition of the application of molecular dynamics methods to problems from various fields of technology: material science, the formation of composite molecular complexes, and transport of nanosystems. The research results of the modeling of various nanosystems are presented: soft supramolecular nanostructures, nanosized beams of single-crystal Cu, metallic nanosized crystals, drug delivery systems, and systems stabilized by hydrogen bonds. The information from this book will be useful for engineers, technologists, researchers, and postgraduate students interested in the study of the whole complex of computer simulation based on the concept of molecular dynamics methods for the task of designing and producing nanomaterials with controlled properties.

Scientific and Technical Aerospace Reports

Scientific and Technical Aerospace Reports
Author: Anonim
Publsiher: Unknown
Total Pages: 135
Release: 1981
ISBN: 1928374650XXX
Category: Aeronautics
Language: EN, FR, DE, ES & NL

Scientific and Technical Aerospace Reports Book Excerpt:

Basic Principles and Techniques of Molecular Quantum Mechanics

Basic Principles and Techniques of Molecular Quantum Mechanics
Author: Ralph E. Christoffersen
Publsiher: Springer Science & Business Media
Total Pages: 686
Release: 2013-03-08
ISBN: 1468463608
Category: Science
Language: EN, FR, DE, ES & NL

Basic Principles and Techniques of Molecular Quantum Mechanics Book Excerpt:

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.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author: Fabien Gatti
Publsiher: Springer Science & Business Media
Total Pages: 273
Release: 2014-04-09
ISBN: 3642452906
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Quantum Dynamics Book Excerpt:

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.

Reviews in Computational Chemistry

Reviews in Computational Chemistry
Author: Kenny B. Lipkowitz,Donald B. Boyd
Publsiher: John Wiley & Sons
Total Pages: 432
Release: 2003-05-08
ISBN: 0471458813
Category: Science
Language: EN, FR, DE, ES & NL

Reviews in Computational Chemistry Book Excerpt:

Computational chemistry is increasingly used in most areas ofmolecular science including organic, inorganic, medicinal,biological, physical, and analytical chemistry. Researchers inthese fields who do molecular modelling need to understand and staycurrent with recent developments. This volume, like those prior toit, features chapters by experts in various fields of computationalchemistry. Two chapters focus on molecular docking, one of whichrelates to drug discovery and cheminformatics and the other toproteomics. In addition, this volume contains tutorials onspin-orbit coupling and cellular automata modeling, as well as anextensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistryremains the most valuable reference to methods and techniques incomputational chemistry."—JOURNAL OF MOLECULAR GRAPHICS ANDMODELLING "One cannot generally do better than to try to find anappropriate article in the highly successful Reviews inComputational Chemistry. The basic philosophy of the editors seemsto be to help the authors produce chapters that are complete,accurate, clear, and accessible to experimentalists (in particular)and other nonspecialists (in general)."—JOURNAL OF THEAMERICAN CHEMICAL SOCIETY

Molecular Quantum Electrodynamics

Molecular Quantum Electrodynamics
Author: Akbar Salam
Publsiher: John Wiley & Sons
Total Pages: 399
Release: 2010
ISBN: 0470259302
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Quantum Electrodynamics Book Excerpt:

The theory of molecular quantum electrodynamics and itsapplication to a number of intermolecular interactions Considerable advances have taken place in quantumelectrodynamical theory of intermolecular forces. Virtuallyimpacting all areas of science, molecular quantum electrodynamics(MQED) has been successfully applied to numerous radiation-moleculeand molecule-molecule processes. Molecular QuantumElectrodynamics delves in depth into the MQED theory oflong-range intermolecular forces, offering a variety of physicalviewpoints and calculational techniques. The text provides an introduction and background on: Field theoretic treatments, including the second quantizedMaxwell field formulation Intermolecular potential and a semi-classical perturbationtheory treatment of short- and long-range forces Retarded dispersion interactions including discriminatoryforces Intermolecular interactions in a radiation field Energy shift and transfer rate in relation to specific two- andmany-body forces Molecular Quantum Electrodynamics provides an essentialresource for chemists, physicists, biophysicists, materialsscientists, and nanochemists interested in exploring the theory andapplication of MQED.

Basic Molecular Quantum Mechanics

Basic Molecular Quantum Mechanics
Author: Steven A. Adelman
Publsiher: CRC Press
Total Pages: 464
Release: 2021-08-01
ISBN: 1498734006
Category: Science
Language: EN, FR, DE, ES & NL

Basic Molecular Quantum Mechanics Book Excerpt:

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.

Advanced Molecular Quantum Mechanics

Advanced Molecular Quantum Mechanics
Author: R. Moss
Publsiher: Springer Science & Business Media
Total Pages: 300
Release: 2012-12-06
ISBN: 9400956886
Category: Science
Language: EN, FR, DE, ES & NL

Advanced Molecular Quantum Mechanics Book Excerpt:

This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.

Models and Metaphors as Research Tools in Science

Models and Metaphors as Research Tools in Science
Author: Pawel Zeidler
Publsiher: LIT Verlag Münster
Total Pages: 185
Release: 2013
ISBN: 3643903790
Category: Social Science
Language: EN, FR, DE, ES & NL

Models and Metaphors as Research Tools in Science Book Excerpt:

The analysis of actual practice of scientific research within contemporary methodology and philosophy of science demonstrates the central role played by models and metaphors. This book puts forward an analysis of the basic reasons for this breakthrough and points to the major consequences that resulted from it, both for scientific practice and for the methodological and philosophical reflection on these practices. (Series: Development in Humanities - Vol. 10)