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The Quantum In Chemistry

Author: Roger Grinter
Publisher: John Wiley & Sons
ISBN: 0470017627
Size: 38.96 MB
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This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules. It looks at the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry. This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students.

Density Functional Theory In Quantum Chemistry

Author: Takao Tsuneda
Publisher: Springer Science & Business Media
ISBN: 4431548254
Size: 58.62 MB
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In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.

Advanced Structural Inorganic Chemistry

Author: Wai-Kee Li
Publisher: Oxford University Press
ISBN: 0199216940
Size: 65.63 MB
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A revised and updated English edition of a textbook based on teaching at the final year undergraduate and graduate level. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.

Problems In Structural Inorganic Chemistry

Author: Wai-Kee Li
Publisher: Oxford University Press, USA
ISBN: 0198823908
Size: 24.99 MB
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This book consists of over 422 problems and their acceptable answers on structural inorganic chemistry at the senior undergraduate and beginning graduate level. The central theme running through these questions is symmetry, bonding and structure: molecular or crystalline. A wide variety of topics are covered, including Electronic States and Configurations of Atoms and Molecules, Introductory Quantum Chemistry, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, Crystal Structure, Transition Metal Chemistry, Metal Clusters: Bonding and Reactivity, and Bioinorganic Chemistry. The questions collected here originate from the examination papers and take-home assignments arising from the teaching of courses in Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, and X-Ray Crystallography by the book's two senior authors over the past five decades. The questions have been tested by generations of students taking these courses. The questions in this volume cover essentially all the topics in a typical course in structural inorganic chemistry. The text may be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level. It also serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry, co-authored by W.-K. Li, G.-D. Zhou, and T. C. W. Mak (Oxford University Press, 2008).

Computational Quantum Chemistry

Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Size: 80.98 MB
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Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Molecular Materials

Author: Duncan W. Bruce
Publisher: John Wiley & Sons
ISBN: 9781119972952
Size: 18.98 MB
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“… the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials

Primer Of Quantum Mechanics

Author: Marvin Chester
Publisher: Courier Corporation
ISBN: 0486138208
Size: 35.65 MB
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Introductory text examines classical quantum bead on a track: state and representations; operator eigenvalues; harmonic oscillator and bound bead in a symmetric force field; bead in spherical shell. 1992 edition.

Through Two Doors At Once

Author: Anil Ananthaswamy
Publisher: Penguin
ISBN: 1101986115
Size: 34.31 MB
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The intellectual adventure story of the "double-slit" experiment, showing how a sunbeam split into two paths first challenged our understanding of light and then the nature of reality itself--and continues to almost 200 years later. Many of the greatest scientific minds have grappled with this experiment. Thomas Young devised it in the early 1800s to show that light behaves like a wave, and in doing so opposed Isaac Newton's view that light is made of particles. But then Albert Einstein showed that light comes in quanta, or particles. Quantum mechanics was born. This led to a fierce debate between Einstein and Niels Bohr over the nature of reality--subatomic bits of matter and its interaction with light--again as revealed by the double-slit experiment. Richard Feynman held that it embodies the central mystery of the quantum world. Decade after decade, hypothesis after hypothesis, scientists have returned to this ingenious experiment to help them answer deeper and deeper questions about the fabric of the universe. How can a single particle behave both like a particle and a wave? Does a particle, or indeed reality, exist before we look at it, or does looking create reality, as the textbook "Copenhagen interpretation" of quantum mechanics seems to suggest? How can particles influence each other faster than the speed of light? Is there a place where the quantum world ends and the familiar classical world of our daily lives begins, and if so, can we find it? And if there's no such place, then does the universe split into two each time a particle goes through the double-slit? Through Two Doors at Once celebrates the elegant simplicity of an iconic experiment and its profound reach. With his extraordinarily gifted eloquence, Anil Ananthaswamy travels around the world, through history and down to the smallest scales of physical reality we have yet fathomed. It is the most fantastic voyage you can take.

Principles And Practices Of Molecular Properties

Author: Patrick Norman
Publisher: John Wiley & Sons
ISBN: 1118794818
Size: 31.26 MB
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A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

The Theories Of Chemistry

Author: Jan C.A. Boeyens
Publisher: Elsevier
ISBN: 9780080519043
Size: 28.88 MB
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Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems. The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles. The book is self-contained and can be used without reference to other sources. - All chemisty theories are covered in this one volume. - The book is self-contained and can be used without reference to other sources. - Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together.