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Quantum Chemistry

Quantum Chemistry
Author: David Branston Cook
Publisher:
Total Pages: 330
Release: 2012
Genre: Electronic books
ISBN: 9781848167476

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Quantum Chemistry: A Unified Approach (2nd Edition)

Quantum Chemistry: A Unified Approach (2nd Edition)
Author: David B Cook
Publisher: World Scientific Publishing Company
Total Pages: 330
Release: 2012-02-20
Genre: Science
ISBN: 1911299581

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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.


Quantum Chemistry

Quantum Chemistry
Author: David B. Cook
Publisher: Imperial College Press
Total Pages: 276
Release: 2008
Genre: Science
ISBN: 1848162650

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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 ?rationalize? 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, physical and inorganic chemistry.


Quantum Chemistry

Quantum Chemistry
Author: Walter Kauzmann
Publisher:
Total Pages: 766
Release: 1957
Genre: Science
ISBN:

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Introduction to Computational Chemistry

Introduction to Computational Chemistry
Author: Frank Jensen
Publisher: John Wiley & Sons
Total Pages: 1056
Release: 2016-12-14
Genre: Science
ISBN: 1118825950

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3


Elementary Quantum Chemistry, Second Edition

Elementary Quantum Chemistry, Second Edition
Author: Frank L. Pilar
Publisher: Courier Corporation
Total Pages: 646
Release: 2013-08-22
Genre: Science
ISBN: 0486143872

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As the author notes in the Preface to this valuable text, experimental chemists have moved past studying the average behavior of atoms or molecules "to probe the step-by-step behavior of individual atoms and molecules as they collide, form 'transition states,' and ultimately form products." In such experiments, quantum mechanical computations do two useful tasks: They fill in the observational gaps and help to interpret what has been observed. This introductory course — developed by the former chairman of the chemistry department at the University of New Hampshire — covers, among other topics, the origins of the quantum theory, the Schrödinger wave equation, the quantum mechanics of simple systems, the rigid rotator, the hydrogen atom, electron spin and many-electron systems, the quantum states of atoms, the Hartree-Fock self-consistent field method, the electronic structure of molecules, and semi-empirical molecular orbital methods. One of the great values of the course is its calculations and diagrams, which were created specifically for this text and which students will be able to replicate on their home computers. The text will be most useful for advanced undergraduate or beginning graduate students who have had calculus and at least a year of undergraduate physics. A knowledge of differential equations, linear algebra, and atomic physics is helpful but not essential. Seven appendices give a concise exposition of mathematical and physical material that may not be part of the students' background.


Propagators in Quantum Chemistry

Propagators in Quantum Chemistry
Author: Jan Linderberg
Publisher: John Wiley & Sons
Total Pages: 282
Release: 2004-03-26
Genre: Science
ISBN: 9780471662570

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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.


Chemical Structure and Reactivity

Chemical Structure and Reactivity
Author: James Keeler
Publisher: Oxford University Press
Total Pages: 896
Release: 2013-11
Genre: Science
ISBN: 0199604134

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Chemical Structure and Reactivity: An Integrated Approach rises to the challenge of depicting the reality of chemistry. Offering a fresh approach, it depicts the subject as a seamless discipline, showing how organic, inorganic, and physical concepts can be blended together to achieve the common goal of understanding chemical systems.


Physical Chemistry

Physical Chemistry
Author: Kurt W. Kolasinski
Publisher: John Wiley & Sons
Total Pages: 744
Release: 2016-10-10
Genre: Science
ISBN: 1118751205

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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. Written by an experienced instructor, researcher and author in physical chemistry, with a voice and perspective that is pedagogical and engaging.


Problems in Structural Inorganic Chemistry

Problems in Structural Inorganic Chemistry
Author: Wai-Kee Li
Publisher: Oxford University Press
Total Pages: 464
Release: 2018-11-30
Genre: Science
ISBN: 0192557181

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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).