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Molecular Symmetry And Spectroscopy

Author: Philip Bunker
Publisher: Elsevier
ISBN: 032315025X
Size: 53.83 MB
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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.

Fundamentals Of Molecular Symmetry

Author: P.R. Bunker
Publisher: CRC Press
ISBN: 1351989855
Size: 53.97 MB
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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.

Symmetry And Spectroscopy

Author: Daniel C. Harris
Publisher: Courier Corporation
ISBN: 9780486661445
Size: 14.99 MB
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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.

Molecular Symmetry

Author: David Willock
Publisher: John Wiley & Sons
ISBN: 0470853476
Size: 23.53 MB
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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.

Rotational Structure In Molecular Infrared Spectra

Author: Carlo di Lauro
Publisher: Newnes
ISBN: 0124078931
Size: 65.35 MB
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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

Molecular Structure And Spectroscopy

Author: G. ARULDHAS
Publisher: PHI Learning Pvt. Ltd.
ISBN: 9788120332157
Size: 65.95 MB
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Designed to serve as a textbook for postgraduate students of physics and chemistry, this second edition improves the clarity of treatment, extends the range of topics, and includes more worked examples with a view to providing all the material needed for a course in molecular spectroscopy—from first principles to the very useful spectral data that comprise figures, charts and tables. To improve the conceptual appreciation and to help students develop more positive and realistic impressions of spectroscopy, there are two new chapters—one on the spectra of atoms and the other on laser spectroscopy. The chapter on the spectra of atoms is a detailed account of the basic principles involved in molecular spectroscopy. The chapter on laser spectroscopy covers some new experimental techniques for the investigation of the structure of atoms and molecules. Additional sections on interstellar molecules, inversion vibration of ammonia molecule, fibre-coupled Raman spectrometer, Raman microscope, supersonic beams and jet-cooling have also been included. Besides worked-out examples, an abundance of review questions, and end-of-chapter problems with answers are included to aid students in testing their knowledge of the material contained in each chapter. Solutions manual containing the complete worked-out solutions to chapter-end problems is available for instructors.

Spectra Of Atoms And Molecules

Author: Peter F. Bernath
Publisher: Oxford University Press
ISBN: 0199382573
Size: 40.77 MB
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This third edition of Peter Bernath's successful Spectra of Atoms and Molecules is designed to provide advanced undergraduates and graduate students a working knowledge of the vast field of spectroscopy. Also of interest to chemists, physicists, astronomers, atmospheric scientists, and engineers, this volume emphasizes the fundamental principles of spectroscopy with the primary goal of teaching the interpretation of spectra. Features include a presentation of group theory needed to understand spectroscopy, detailed worked examples and a large number of excellent problems at the end of each chapter. Prof. Bernath provides a large number of diagrams and spectra which have been specifically recorded for this book. Molecular symmetry, matrix representation of groups, quantum mechanics, and group theory are among the topics covered; atomic, rotational, vibrational, electronic and Raman spectra are analyzed. Bernath's clear treatment of the confusing topic of line strengths as needed for quantitative applications is featured. This much-needed new edition has been updated to include the 2010 CODATA revision of physical constants, and a large number of corrections and clarifications. Responding to student requests, the main new feature is the addition of detailed worked examples in each chapter. Spectra of Atoms and Molecules, 3e will help demystify spectroscopy by showing readers the necessary steps in a derivation, as well as the final result.

Vibration Rotational Spectroscopy And Molecular Dynamics

Author: Du?an Papou?ek
Publisher: World Scientific
ISBN: 9789810216351
Size: 74.98 MB
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The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.