Search Results for "molecular-quantum-mechanics"

Molecular Quantum Mechanics

Molecular Quantum Mechanics

  • Author: Peter W. Atkins,Ronald S. Friedman
  • Publisher: Oxford University Press
  • ISBN: 0199541426
  • Category: Science
  • Page: 537
  • View: 8189
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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.

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics

An Introduction to Electronic Molecular Structure

  • Author: Valerio Magnasco
  • Publisher: John Wiley & Sons
  • ISBN: 0470684429
  • Category: Science
  • Page: 298
  • View: 763
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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.

Molecular Quantum Mechanics

Molecular Quantum Mechanics

  • Author: Peter William Atkins
  • Publisher: Oxford University Press, USA
  • ISBN: 9780198551805
  • Category: Science
  • Page: 204
  • View: 8692
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Elementary Methods of Molecular Quantum Mechanics

Elementary Methods of Molecular Quantum Mechanics

  • Author: Valerio Magnasco
  • Publisher: Elsevier
  • ISBN: 9780080466804
  • Category: Science
  • Page: 748
  • View: 6667
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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

Elementary Molecular Quantum Mechanics

Elementary Molecular Quantum Mechanics

Mathematical Methods and Applications

  • Author: Valerio Magnasco
  • Publisher: Elsevier
  • ISBN: 0444626662
  • Category: Science
  • Page: 1012
  • View: 3054
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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

Basic principles and techniques of molecular quantum mechanics

Basic principles and techniques of molecular quantum mechanics

  • Author: Ralph E. Christoffersen
  • Publisher: Springer Verlag
  • ISBN: 9780387967592
  • Category: Science
  • Page: 686
  • View: 8639
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The primary purpose of the book is to provide a detailed understanding of the principles and techniques of molecular quantum mechanics. It is intended as both a classroom and reference textbook for graduate students, advanced undergraduate students, and researchers with diverse backgrounds. It provides sufficient material to allow the student to proceed from a study of basic principles to understanding contemporary research in molecular quantum mechanics. Many features of this book differentiate it from other available books. First, rigor and depth of understanding were not sacrificed simply for the purpose of brevity. Since the text also serves as a reference book, an extensive bibliography to literature articles and other sources is also included. The book presents a comprehensive set of topics, many of which are omitted in comparable textbooks.

Computational Chemistry

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: 2092
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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>

Quantum Mechanics of Molecular Rate Processes

Quantum Mechanics of Molecular Rate Processes

  • Author: Raphael D. Levine
  • Publisher: Courier Corporation
  • ISBN: 048615064X
  • Category: Science
  • Page: 348
  • View: 742
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This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.

Advanced Molecular Quantum Mechanics

Advanced Molecular Quantum Mechanics

An Introduction to Relativistic Quantum Mechanics and the Quantum Theory of Radiation

  • Author: R. Moss
  • Publisher: Springer Science & Business Media
  • ISBN: 9400956886
  • Category: Science
  • Page: 300
  • View: 7992
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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.

Group Theory and Quantum Mechanics

Group Theory and Quantum Mechanics

  • Author: Michael Tinkham
  • Publisher: Courier Corporation
  • ISBN: 0486131661
  • Category: Science
  • Page: 352
  • View: 5572
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Graduate-level text develops group theory relevant to physics and chemistry and illustrates their applications to quantum mechanics, with systematic treatment of quantum theory of atoms, molecules, solids. 1964 edition.

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

  • Author: N.A
  • Publisher: Academic Press
  • ISBN: 9780123808998
  • Category: Science
  • Page: 432
  • View: 1334
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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments

Molecular Quantum Electrodynamics

Molecular Quantum Electrodynamics

  • Author: D. P. Craig,T. Thirunamachandran
  • Publisher: Courier Corporation
  • ISBN: 0486135632
  • Category: Science
  • Page: 336
  • View: 7932
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Self-contained, systematic introduction examines application of quantum electrodynamics to interpretation of optical experiments on atoms and molecules and explains the quantum theory of electromagnetic radiation and its interaction with matter.

Relativistic Quantum Chemistry

Relativistic Quantum Chemistry

The Fundamental Theory of Molecular Science

  • Author: Markus Reiher,Alexander Wolf
  • Publisher: John Wiley & Sons
  • ISBN: 352766758X
  • Category: Science
  • Page: 750
  • View: 1859
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Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schr?dinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativistic approaches are routinely implemented and applied in standard quantum chemical software packages. As it is essential for chemists and physicists to understand relativistic effects in molecules, the first edition of "Relativistic Quantum Chemistry - The fundamental Theory of Molecular Science" had set out to provide a concise, comprehensive, and complete presentation of this theory. This second edition expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field. In the second edition, more than 100 additional key references have been added - most of them considering the recent developments in the field. Thus, the book is a must-have for everyone entering the field, as well as for experienced researchers searching for a consistent review.

Quantum Mechanics of Molecular Structures

Quantum Mechanics of Molecular Structures

  • Author: Kaoru Yamanouchi
  • Publisher: Springer
  • ISBN: 9783642323805
  • Category: Science
  • Page: 267
  • View: 7153
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At a level accessible to advanced undergraduates, this textbook explains the fundamental role of quantum mechanics in determining the structure, dynamics, and other properties of molecules. Readers will come to understand the quantum-mechanical basis for harmonic oscillators, angular momenta and scattering processes. Exercises are provided to help readers deepen their grasp of the essential phenomena.

Modern Quantum Chemistry

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: 3951
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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.

Two Applications of Perturbation Theory in Molecular Quantum Mechanics

Two Applications of Perturbation Theory in Molecular Quantum Mechanics

  • Author: Tai Yup Chang
  • Publisher: N.A
  • ISBN: N.A
  • Category: Perturbation
  • Page: 290
  • View: 6599
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