"A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds" presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group.
In this book, the geometries of all stable structures in gas phase for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by using Density functional Theory (DFT). Then, the complete assignments of all observed bands in the infrared and Raman spectra are performed combining DFT calculations with Pulays Scaled Quantum Mechanics Force Field (SQMFF) methodology and taking into account the type of coordination adopted by the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. Moreover, the force constants for each compound at the same levels of theory are calculated. As a result, the bond orders calculated and the topological properties of electronic charge density reveal the characteristics and nature of the different bonds in each structure."

During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field.

This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that:

Showcases the latest results in carbon materials
Demonstrates how different theoretical methods are combined
Explains how new carbon structures are predicted

"Computer-Based Modeling of Novel Carbon Systems and Their Properties" is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials."

The articles in this book summarize the work presented at the mid-term workshop of the COST (European Cooperation in the Fields of Scientific and Technical Research) action on Nanostructured Materials, which was held in October 2001 in Limerick, Ireland. The collection gives an excellent overview of the state-of-the-art, topical research areas in this field, and the progress made by the coordinated research projects. The articles cover synthesis, physical properties and characterization of nanostructured materials, such as magnetic and ferroelectric nanoparticles, nanoparticles in biological systems, metallic nanoparticles, nanocomposites, particle-reinforced polymers, semiconductor nanoparticles and thin films.

This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maple's symbolic capability to help bridge the gap between analytical and numerical solutions. The readers are strongly encouraged to refer to the references included in the book for a better understanding of the physics involved, and for the mathematical analysis. This book was written for a senior undergraduate or a first year graduate student course in chemical engineering. Most of the examples in this book were done in Maple 10. However, the codes should run in the most recent version of Maple. We strongly encourage the readers to use the classic worksheet (*. mws) option in Maple as we believe it is more user-friendly and robust. In chapter one you will find an introduction to Maple which includes simple basics as a convenience for the reader such as plotting, solving linear and nonlinear equations, Laplace transformations, matrix operations, 'do loop,' and 'while loop. ' Chapter two presents linear ordinary differential equations in section 1 to include homogeneous and nonhomogeneous ODEs, solving systems of ODEs using the matrix exponential and Laplace transform method. In section two of chapter two, nonlinear ordinary differential equations are presented and include simultaneous series reactions, solving nonlinear ODEs with Maple's 'dsolve' command, stop conditions, differential algebraic equations, and steady state solutions. Chapter three addresses boundary value problems.

Interest in the transition metal oxides with perovskite related structures goes back to the 1950s when the sodium tungsten bronzes NaxWO3 were shown to be metallic [1 ], the system Lal_xSr~MnO3 was found to contain a ferromagnetic conductive phase [2], and La0.sSr0.sCoO3 was reported to be a ferromagnetic metal, but with a peculiar magnetization of 1.5 #a/Co atom [3]. Stoichiometric oxide perovskites have the generic formula AMO3 in which the A site is at the center of a simple cubic array of M sites; the oxide ions form (180 4)) M O M bridges to give an MO3 array of corner shared MO6/2 octahedra and the larger A cations have twelvefold oxygen coordination. Mismatch between the A O and M O equilibrium bond lengths introduces internal stresses. A compressive stress on the MO3 array is accommodated by a lowering of the M O M bond angle from 180 to (180 4)); a tensile stress on the M O M bonds is accommodated by the formation of hexagonal polytypes [4].

This fresh and original text on quantum mechanics focuses on: the development of numerical methods for obtaining specific results; the presentation of group theory and the systematic use of operators; the introduction of the functional integral and its applications in approximation; the discussion of distant correlations and experimental measurements. Numerous exercises with hints and solutions, examples and applications, and a guide to key references help the student to work with the text.

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.

Characteristic of Schwabl 's work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.

From the reviews: " ...] an excellent reference book. I have no doubt it will become a much-thumbed resource for students and researchers in mineralogy and crystallography." Geological Magazine

This introductory course on quantum mechanics is the basic lecture that precedes and completes the author's second book Advanced Quantum Mechanics. This new edition is up-to-date and has been revised. Coverage meets the needs of students by giving all mathematical steps and worked examples with applications throughout the text as well as many problems at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. Besides the essentials, the book also discusses topics such as the theory of measurement, the Bell inequality, and supersymmetric quantum mechanics.

This volume features up-to-date information on the geometric parameters of free inorganic and organic polyatomic molecules. Coverage takes into account all experimental methods for the determination of quantitative structural data of free molecules. The data obtained by these methods have been critically evaluated and compiled. They are presented separately for each molecule, together with a computer-drawn schematic figure of the structure.

Volume II/26 supplements the previous compilations II/l, II/9 and II/17 of the magnetic properties of free radicals. Due to the still rapid growth of the field and the inclusion of new subjects the volume is divided into subvolumes which will appear in fast succession. Together with the earlier publications volume II/26 offers an up-to-date and comprehensive survey and collection of structures and data on the important chemical intermediates.

Volume II/28 is a supplemented and revised edition of the preceding volumes II/7, II/15, II/21, II/23 and II/25, containing up to date information on the geometric parameters (internuclear distances, bond angles, dihedral angles of internal rotation etc.) of free inorganic and organic polyatomic molecules. The data has been critically evaluated and compiled.

This is a Standard Reference Book with selected and easily retrievable data from the fields of physics and chemistry collected by international scientists. Volume II/28 is a supplemented and revised edition of the preceding volumes II/7, II/15, II/21, II/23 and II/25, containing up to date information on the geometric parameters (internuclear distances, bond angles, dihedral angles of internal rotation etc.) of free inorganic and organic polyatomic molecules.

The target audience for this book is the large number of researchers in organic chemistry, biochemistry, and molecular biology who want to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save much laboratory time. This book teaches the use of quantum chemical computer programs without going into complex mathematical details. The focus is on what kinds of biological problems can be solved by quantum chemical calculations and how to select the most appropriate methods.

Understanding the factors which determine the rates and products of elementary reactions is of fundamental importance to chemists. This informative book contains a concise introductory account of the theoretical framework and experimental methods used to elucidate the detailed mechanism of gas phase elementary reactions.

This book explains the observed trends in the bonding and structure of molecules and solids within the models of the electronic structure. Emphasis is placed throughout on recent theoretical developments that link structural stability to the local topology or connectivity of the lattice through the moments of the electronic density of states. The chemically-intuitive Tight Binding approximation provides a unified treatment of the covalent bond in small molecules and extended solids, while the physically-intuitive Nearly-Free Electron approximation provides a natural description of the metallic bonds in sp-valent metals. Unlike the conventional reciprocal-space formulation of band theory, this modern real-space approach allows an immediate understanding of the origin of structural trends within the periodic table for the elements and the AB structure map for binary compounds. Although this unique book is aimed primarily at postgraduates in physics, chemistry, and materials science, a chapter on basic quantum mechanical concepts is included for those readers with little or no basic knowledge of the subject.

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists and advanced students in chemistry.

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included - two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

The new edition of this established workbook consists of worked examples and set problems that cover one- and two-dimensional NMR techniques applied to organic and inorganic systems. Most of the problems are genuine research examples, and this new edition contains eight pages of problems drawn from very recent research work. This second edition is fully compatible with the second edition of the highly successful Modern NMR Spectroscopy: a guide for chemists, and the two books are thoroughly cross referenced throughout.

Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump-probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called "post-Born-Oppenheimer dynamics", where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.

Available in paperback for the first time, this book describes the main methods of one- and two-dimensional high-resolution NMR spectroscopy in liquids within the quantum-mechanical formalism of the density matrix. In view of the increasing importance of NMR in chemistry and biochemistry, it is particularly addressed to those scientists who do not have a working knowledge of quantum calculations.

From reviews of the hardback edition:

`The book fills a gap in the market...' Magnetic Resonance in Chemistry

'Goldman's book is important and timely, written in a thorough, careful manner. It treats a selected number of fundamental two-dimensional NMR experiments at a level appropriate for a general graduate course in two-dimensional NMR spectroscopy. Physics Today

This textbook offers an accessible approach to the subject of mathematics which divides the topic into smaller units, guiding students through questions, exercises and problems designed to slowly increase student confidence and experience. The sequence of studies is individualised according to performance and can be regarded as full tutorial course. The study guide satisfies two objectives simultaneously: firstly it enables students to make effective use of the textbook and secondly it offers advice on the improvement of study skills. Empirical studies have shown that the student's competence for using written information has improved significantly by using this study guide. The new edition includes a new chapter on Fourier integrals and Fourier transforms, numerous sections had been updated, 30 new problems with solutions had been added. The interactive study guide has seen a substantial update.