Fundamentals of Molecular Symmetry

Author: P.R. Bunker,P. Jensen

Publisher: CRC Press

ISBN: 1351989855

Category: Science

Page: 358

View: 6849

Winner of a 2005 CHOICE Outstanding Academic Book Award Molecular symmetry is an easily applied tool for understanding and predicting many of the properties of molecules. Traditionally, students are taught this subject using point groups derived from the equilibrium geometry of the molecule. Fundamentals of Molecular Symmetry shows how to set up symmetry groups for molecules using the more general idea of energy invariance. It is no more difficult than using molecular geometry and one obtains molecular symmetry groups. The book provides an introductory description of molecular spectroscopy and quantum mechanics as the foundation for understanding how molecular symmetry is defined and used. The approach taken gives a balanced account of using both point groups and molecular symmetry groups. Usually the point group is only useful for isolated, nonrotating molecules, executing small amplitude vibrations, with no tunneling, in isolated electronic states. However, for the chemical physicist or physical chemist who wishes to go beyond these limitations, the molecular symmetry group is almost always required.

Molecular Symmetry

Author: David Willock

Publisher: John Wiley & Sons

ISBN: 0470853476

Category: Science

Page: 438

View: 9300

Symmetry and group theory provide us with a rigorous method for the description of the geometry of objects by describing the patterns in their structure. In chemistry it is a powerful concept that underlies many apparently disparate phenomena. Symmetry allows us to accurately describe the types of bonding that can occur between atoms or groups of atoms in molecules. It also governs the transitions that may occur between energy levels in molecular systems, leading to a predictive understanding of the absorption properties of molecules and hence their spectra. Molecular Symmetry lays out the formal language used in the area, with illustrative examples of particular molecules throughout. It then applies the ideas of symmetry and group theory to describe molecular structure, bonding in molecules and to consider the implications in spectroscopy. Topics covered include: Symmetry elements Symmetry operations and products of operations Point groups used with molecules Point group representations, matrices and basis sets Reducible and irreducible representations Applications in vibrational spectroscopy Molecular orbital theory of chemical bonding Molecular Symmetry is designed to introduce the subject by combining symmetry with spectroscopy and bonding in a clear and accessible manner. Each chapter ends with a summary of learning points, a selection of self-test questions, and suggestions for further reading. A set of appendices includes templates for paper models which will help students understand symmetry operations and cover key aspects of the material in depth. Molecular Symmetry is a must-have introduction to this fundamental topic for students of chemistry, and will also find a place on the bookshelves of postgraduates and researchers looking for a broad and modern introduction to the subject.

Molecular Symmetry and Spectroscopy

Author: Philip Bunker

Publisher: Elsevier

ISBN: 032315025X

Category: Science

Page: 440

View: 9379

Molecular Symmetry and Spectroscopy deals with the use of group theory in quantum mechanics in relation to problems in molecular spectroscopy. It discusses the use of the molecular symmetry group, whose elements consist of permutations of identical nuclei with or without inversion. After reviewing the permutation groups, inversion operation, point groups, and representation of groups, the book describes the use of representations for labeling molecular energy. The text explains an approximate time independent Schrödinger equation for a molecule, as well as the effect of a nuclear permutation or the inversion of E* on such equation. The book also examines the expression for the complete molecular Hamiltonian and the several groups of operations commuting with the Hamiltonian. The energy levels of the Hamiltonian can then be symmetrically labeled by the investigator using the irreducible representations of these groups. The text explains the two techniques to change coordinates in a Schrödinger equation, namely, (1) by using a diatomic molecule in the rovibronic Schrödinger equation, and (2) by a rigid nonlinear polyatomic molecule. The book also explains that using true symmetry, basis symmetry, near symmetry, and near quantum numbers, the investigator can label molecular energy levels. The text can benefit students of molecular spectroscopy, academicians, and investigators of molecular chemistry or quantum mechanics.

Elements of Molecular Symmetry

Author: Yngve Öhrn

Publisher: John Wiley & Sons

ISBN: 9780471363231

Category: Science

Page: 292

View: 5776

A unique, much-needed introduction to molecular symmetry and grouptheory Elements of Molecular Symmetry takes the topic of grouptheory a step further than most books, presenting a quantumchemistry treatment useful for computational, quantum, physical,and inorganic chemists alike. Clearly explaining how general groupsand group algebra describe molecules, Yngve Öhrn firstdevelops the theory, then provides coverage not only for pointgroups, but also permutation groups, space groups, and Lie groups.With over three decades of teaching experience, Dr. Öhrnbrings to the discussion unprecedented depth and clarity,incorporating rigorous topics at a level accessible to anyone withbasic knowledge of calculus and algebra. This unique and timelybook: * Extends coverage to molecular orbital theory, * Utilizes powerful examples to illustrate basic concepts * Contains introductory material on space groups and continuousgroups, including point-group character tables * Provides a solid background for exploring the theoreticalliterature

Molecular Symmetry and Group Theory

A Programmed Introduction to Chemical Applications

Author: Alan Vincent

Publisher: John Wiley & Sons

ISBN: 1118723384

Category: Science

Page: 224

View: 5517

This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp. Written in a clear, concise manner, the author introduces a series of programmes that help students learn at their own pace and enable to them understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this relates to the chemistry. This second edition contains a new chapter on the projection operator method. This is used to calculate the form of the normal modes of vibration of a molecule and the normalised wave functions of hybrid orbitals or molecular orbitals. The features of this book include: * A concise, gentle introduction to symmetry and group theory * Takes a programmed learning approach * New material on projection operators, and the calcultaion of normal modes of vibration and normalised wave functions of orbitals This book is suitable for all students of chemistry taking a first course in symmetry and group theory.

Molecular Symmetry, Super-Rotation, and Semiclassical Motion

New Ideas for Solving Old Problems

Author: Hanno Schmiedt

Publisher: Springer

ISBN: 3319660713

Category: Science

Page: 171

View: 451

This book presents a range of fundamentally new approaches to solving problems involving traditional molecular models. Fundamental molecular symmetry is shown to open new avenues for describing molecular dynamics beyond standard perturbation techniques. Traditional concepts used to describe molecular dynamics are based on a few fundamental assumptions, the ball-and-stick picture of molecular structure and the respective perturbative treatment of different kinds of couplings between otherwise separate motions. The book points out the conceptual limits of these models and, by focusing on the most essential idea of theoretical physics, namely symmetry, shows how to overcome those limits by introducing fundamentally new concepts. The book begins with an introduction to molecular symmetry in general, followed by a discussion of nuclear spin symmetry. Here, a new correlation between identical particle exchange and spin angular momentum symmetry of nuclei is exhibited. The central part of the book is the discussion of extremely floppy molecules, which are not describable in the framework of traditional theories. The book introduces a fundamentally new approach to describing the molecular dynamics of these molecules - the super-rotor model, which is based on a five-dimensional symmetry that has never been observed in molecules before. By applying the super-rotor theory to the prototype of floppy molecules, protonated methane, this model can consistently predict the symmetry and energy of low-energy states, which were characterized experimentally only a few years ago. The theoretical predictions agree with the experimental results, which makes the prospect of further developing the super-rotor theory and applying it to other molecules a promising one. In the final section, the book also covers the topic of ultrafast rotations, where usual quantum calculations reach their natural limits. A semi-classical method for determining rotational energies, developed in the early 1990s, is shown to be attachable to quantum calculations of the vibrational states. This new combined method is suitable for efficiently calculating ro-vibrational energies, even for molecular states with large angular momentum.

Symmetry of Crystals and Molecules

Author: Mark Ladd

Publisher: Oxford University Press, USA

ISBN: 0199670889

Category: Science

Page: 433

View: 1367

An eminently readable book on the symmetry of crystals and molecules, starting from first principles

The Irreducible Tensor Method for Molecular Symmetry Groups

Author: J. S. Griffith

Publisher: Courier Dover Publications

ISBN: 0486450473

Category: Science

Page: 134

View: 2001

Suitable for advanced undergraduates and graduate students, this text covers V coefficients for symmetry groups, W coefficients, irreducible products, two-electron formulae for the octahedral group, X coefficients, more. 1962 edition.

Gruppentheorie und ihre Anwendung auf die Quantenmechanik der Atomspektren

Author: Eugene Paul Wigner

Publisher: Springer-Verlag

ISBN: 3663025551

Category: Mathematics

Page: 332

View: 5090

Dieser Buchtitel ist Teil des Digitalisierungsprojekts Springer Book Archives mit Publikationen, die seit den Anfängen des Verlags von 1842 erschienen sind. Der Verlag stellt mit diesem Archiv Quellen für die historische wie auch die disziplingeschichtliche Forschung zur Verfügung, die jeweils im historischen Kontext betrachtet werden müssen. Dieser Titel erschien in der Zeit vor 1945 und wird daher in seiner zeittypischen politisch-ideologischen Ausrichtung vom Verlag nicht beworben.

Symmetry Relationships between Crystal Structures

Applications of Crystallographic Group Theory in Crystal Chemistry

Author: Ulrich Müller

Publisher: OUP Oxford

ISBN: 0191648809

Category: Science

Page: 352

View: 7554

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

Group Theory and Chemistry

Author: David M. Bishop

Publisher: Courier Corporation

ISBN: 9780486673554

Category: Science

Page: 300

View: 6675

Concise, self-contained introduction to group theory and its applications to chemical problems. Symmetry, matrices, molecular vibrations, transition metal chemistry, more. Relevant math included. Advanced-undergraduate/graduate-level. 1973 edition.

Rotational Structure in Molecular Infrared Spectra

Author: Carlo di Lauro

Publisher: Newnes

ISBN: 0124078931

Category: Science

Page: 344

View: 7732

Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effects on the values of matrix elements. Designed for researchers and PhD students involved in the interpretation of vibration-rotation spectra, the book intentionally separates basic theoretical arguments (in the appendices), allowing readers who are mainly concerned with applications to skip the principles while at the same time providing a sound theoretical basis for readers who are looking for more foundational information. Reviews basic theory and contemporary methods of vibration rotation absorption spectroscopy, including operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry Covers sophisticated mathematical topics in simple, easy-to-read language Discusses methods and applications separately from basic theoretical arguments for quick reference

Symmetry 2

Unifying Human Understanding

Author: I. Hargittai

Publisher: Elsevier

ISBN: 148329949X

Category: Science

Page: 1084

View: 6377

Symmetry 2 aims to present an overview of the contemporary status of symmetry studies, particularly in the arts and sciences, emphasizing both its role and importance. Symmetry is not only one of the fundamental concepts in science, but is also possibly the best unifying concept between various branches of science, the arts and other human activities. Whereas symmetry has been considered important for centuries primarily for its aesthetic appeal, this century has witnessed a dramatic enhancement of its status as a cornerstone in the sciences. In addition to traditionally symmetry-oriented fields such as crystallography and spectroscopy, the concept has made headway in fields as varied as reaction chemistry, nuclear physics, and the study of the origin of the universe. The book was initiated in response to the success of the first volume, which not only received good reviews, but received the award for "The Best Single Issue of a Journal" by the Association of American Publishers for 1986. The second volume extends the application of symmetry to new fields, such as medical sciences and economics, as well as investigating further certain topics introduced in Symmetry. The book is extensively illustrated and with over 64 contributions from 16 countries presents an international overview of the nature and diversity of symmetry studies today.

Symmetry Through the Eyes of a Chemist

Author: István Hargittai,Magdolna Hargittai

Publisher: Springer Science & Business Media

ISBN: 9780306448522

Category: Science

Page: 469

View: 9357

The new edition of this widely praised work presents an entirely revised text and new illustrative material covering the latest developments in the field of chemistry.

Symmetry and Spectroscopy

An Introduction to Vibrational and Electronic Spectroscopy

Author: Daniel C. Harris,Michael D. Bertolucci

Publisher: Courier Corporation

ISBN: 9780486661445

Category: Science

Page: 550

View: 3036

Informal, effective undergraduate-level text introduces vibrational and electronic spectroscopy, presenting applications of group theory to the interpretation of UV, visible, and infrared spectra without assuming a high level of background knowledge. 200 problems with solutions. Numerous illustrations. "A uniform and consistent treatment of the subject matter." — Journal of Chemical Education.

Orbital Interaction Theory of Organic Chemistry

Author: Arvi Rauk

Publisher: John Wiley & Sons

ISBN: 9780471461845

Category: Science

Page: 360

View: 4957

A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.