Molecular Quantum Mechanics

This text unravels those fundamental physical principles which explain how all matter behaves.

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Author: Peter W. Atkins

Publisher: Oxford University Press

ISBN: 9780199541423

Category: Science

Page: 537

View: 729

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.

Basic Molecular Quantum Mechanics

Molecular spectroscopy. Oxford: Oxford University Press. Demtroder, Wolfgang. 2010. Rotation and vibration of diatomic molecules. Sec. 9.5 in An introduction to atomic-, molecular-, and quantum physics. 2nd ed. Heidelberg: Springer.

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Author: Steven A. Adelman

Publisher: CRC Press

ISBN: 9781498734004

Category: Science

Page: 464

View: 244

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.

Basic Principles and Techniques of Molecular Quantum Mechanics

correlated directly to an individual molecular “event,” and in that case the experiment and quantum-mechanical description are closely related. In other cases, the quantum-mechanical description must be combined with the methods of ...

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Author: Ralph E. Christoffersen

Publisher: Springer Science & Business Media

ISBN: 9781468463606

Category: Science

Page: 686

View: 642

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.

Methods of Molecular Quantum Mechanics

Since this book was first published 20 years ago, there have been remarkable advances in molecular quantum mechanics.

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Author: R. McWeeny

Publisher:

ISBN: UCSD:31822004082392

Category: Science

Page: 573

View: 993

Since this book was first published 20 years ago, there have been remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first edition have been absorbed into thegrowing field of "computational chemistry": but the whole fabric of the subject has also changed under the impact of techniques originating in theoretical physics. Consequently, besides rewriting much of the original text, it has been necessary to add an almost equal amount of completely new material: this covers second quantization and diagrammatic perturbation theory,symmetric and unitary group methods, new forms of valence bond theory, dynamic properties and response, propagator and equation-of-motiontechniques and the theory of intermolecular forces. Problems (withhints on solutions) appear at the end of each chapter and form a valuable supplement to the text. Like the first edition, this is a "teaching book" which follows a deductive step-by-step path from basic principles up to the current frontiers of research. Although aimed primarily at graduate students and their teachers, it should be standard reference for all who come in contact with modern theories of the electronic structure and properties of molecules. 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 completly revised the text and has added a wealth of new material and example problems.

Basic Molecular Spectroscopy

quantum. treatment. of. molecules. ESSENTIAL THEORY Understanding the spectra of atoms and molecules has been one of the great challenges, and success stories, in physical science this century. The fact that many atomic and molecular ...

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Author: P.A. Gorry

Publisher: Butterworth-Heinemann

ISBN: 9781483103990

Category: Science

Page: 160

View: 840

BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

Elementary Methods of Molecular Quantum Mechanics

12.3 RS Perturbation Theory of the H–H+ Interaction . ... 12.4.3 HL Theory as a First-Order Perturbation Theory Including Exchange . ... 12.5.5 Angle-Dependent C6 Dispersion Coefficients for Simple Molecular Systems .

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Author: Valerio Magnasco

Publisher: Elsevier

ISBN: 008046680X

Category: Science

Page: 748

View: 846

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

L€owdin, P.O. (1955) Quantum theory of many-particle systems. I. Physical interpretations by means of ... Magnasco, V. (2002) On the a and b parameters in H€uckel theory including overlap for simple s molecular systems. Chem. Phys.

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Author: Valerio Magnasco

Publisher: John Wiley & Sons

ISBN: 9780470684542

Category: Science

Page: 298

View: 722

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.

Elementary Molecular Quantum Mechanics

different nuclei of the molecule. This is the basis for the so-called orbital model, ... FUNDAMENTAL. POSTULATES. OF. QUANTUM. MECHANICS. The simplest formulation of quantum mechanical principles is in the form of three postulates.

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Author: Valerio Magnasco

Publisher: Elsevier

ISBN: 9780444626660

Category: Science

Page: 1012

View: 895

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

Advanced Molecular Quantum Mechanics

This book is primarily intended for graduate chemists and chemical physicists.

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Author: R. Moss

Publisher: Springer Science & Business Media

ISBN: 9789400956889

Category: Science

Page: 300

View: 999

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.