Author: David B Cook
Publisher: World Scientific Publishing Company
ISBN: 1911299581
Category : Science
Languages : en
Pages : 330
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Book Description
This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry.Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter.The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.
Author: Jan Linderberg
Publisher: John Wiley & Sons
ISBN: 9780471662570
Category : Science
Languages : en
Pages : 282
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Book Description
The only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry. Advances in computer power and software packages now make it possible to calculate molecular structure, properties, spectra, and reactivity with greater predictive power. Chemical processes, especially under conditions not readily available in the laboratory, can also be much more easily studied via theory and computations. In this environment, the concept of propagators (or Green's functions) is emerging as an increasingly useful tool in the study of atomic and molecular processes. Propagators in Quantum Chemistry, Second Edition presents the theory and basic approximations of propagators in a unified manner as it provides: * A thorough introduction to propagators, and how they can be used to study atomic and molecular properties and spectra * Updated examples and technical details of the use of the propagator concept in various common approximate treatments * Problems that provide the opportunity to work out further details and applications of the theory Propagators, which are still gaining acceptance as tools in theoretical chemistry, have a long-demonstrated power and success in a number of areas including condensed matter physics. Propagators in Quantum Chemistry clearly describes the unprecedented utility and value of propagators, and explores how and why they are becoming increasingly important to scientists and researchers across the scientific spectrum.
Author: Michael P. Mueller
Publisher: Springer Science & Business Media
ISBN: 0306475669
Category : Science
Languages : en
Pages : 277
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Book Description
As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Author: Donald A Mcquarrie
Publisher:
ISBN: 9788176494236
Category :
Languages : en
Pages :
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Book Description
Author: Ajit Thakkar
Publisher: Morgan & Claypool Publishers
ISBN: 1681746387
Category : Science
Languages : en
Pages : 134
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Book Description
This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624
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Book Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author: Kurt W. Kolasinski
Publisher: John Wiley & Sons
ISBN: 1118751205
Category : Science
Languages : en
Pages : 1506
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Book Description
Much of chemistry is motivated by asking 'How'? How do I make a primary alcohol? React a Grignard reagent with formaldehyde. Physical chemistry is motivated by asking 'Why'? The Grignard reagent and formaldehyde follow a molecular dance known as a reaction mechanism in which stronger bonds are made at the expense of weaker bonds. If you are interested in asking 'why' and not just 'how', then you need to understand physical chemistry. Physical Chemistry: How Chemistry Works takes a fresh approach to teaching in physical chemistry. This modern textbook is designed to excite and engage undergraduate chemistry students and prepare them for how they will employ physical chemistry in real life. The student-friendly approach and practical, contemporary examples facilitate an understanding of the physical chemical aspects of any system, allowing students of inorganic chemistry, organic chemistry, analytical chemistry and biochemistry to be fluent in the essentials of physical chemistry in order to understand synthesis, intermolecular interactions and materials properties. For students who are deeply interested in the subject of physical chemistry, the textbook facilitates further study by connecting them to the frontiers of research. Provides students with the physical and mathematical machinery to understand the physical chemical aspects of any system. Integrates regular examples drawn from the literature, from contemporary issues and research, to engage students with relevant and illustrative details. Important topics are introduced and returned to in later chapters: key concepts are reinforced and discussed in more depth as students acquire more tools. Chapters begin with a preview of important concepts and conclude with a summary of important equations. Each chapter includes worked examples and exercises: discussion questions, simple equation manipulation questions, and problem-solving exercises. Accompanied by supplementary online material: worked examples for students and a solutions manual for instructors. Fifteen supporting videos from the author presenting such topics as Entropy & Direction of Change; Rate Laws; Sequestration; Electrochemistry; etc. Written by an experienced instructor, researcher and author in physical chemistry, with a voice and perspective that is pedagogical and engaging.
Author: Ira N. Levine
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 584
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Book Description
"The Sixth Edition of this widely used textbook presents quantum chemistry for beginning graduate students and advanced undergraduates. The subject is carefully explained step-by-step, allowing students to easily follow the presentation. Necessary mathematics is reviewed in detail. Worked examples aid learning. A solutions manual for the problems is available. Extensive discussions of modern abinitio, density functional, semiempirical, and molecular mechanics methods are included."--BOOK JACKET.
Author: Peter W. Atkins
Publisher: Oxford University Press
ISBN: 0199541426
Category : Science
Languages : en
Pages : 552
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Book Description
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.
Author: Isaiah Shavitt
Publisher: Cambridge University Press
ISBN: 052181832X
Category : Science
Languages : en
Pages : 547
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Book Description
This book describes the mathematical and diagrammatic techniques employed in the popular many-body methods to determine molecular structure, properties and interactions.
