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Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 228 pages
Book Rating : 4.3/5 (91 download)
Download or read book Approximate Molecular Orbital Theory written by John A. Pople and published by . This book was released on 1970 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 214 pages
Book Rating : 4.:/5 (959 download)
Download or read book Approximate Molecular Orbital Theory written by John A. Pople and published by . This book was released on 2000 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 214 pages
Book Rating : 4.:/5 (977 download)
Download or read book Approximate Molecular Orbital Theory [by] John A. Pople [and] David L. Beveridge written by John A. Pople and published by . This book was released on 1970 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 6 pages
Book Rating : 4.:/5 (227 download)
Download or read book APPROXIMATE MOLECULAR ORBITAL THEORIES. written by John A. Pople and published by . This book was released on 1970 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of the research carried out under the program was the development of approximate molecular orbital methods suitable for application to large molecules. The report is a brief summary of the research carried out towards this objective.
Author : Keith Yates
Publisher : Elsevier
ISBN 13 : 0323152996
Total Pages : 384 pages
Book Rating : 4.3/5 (231 download)
Download or read book Hückel Molecular Orbital Theory written by Keith Yates and published by Elsevier. This book was released on 2012-12-02 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.
Author : Jan Linderberg
Publisher : John Wiley & Sons
ISBN 13 : 9780471662570
Total Pages : 282 pages
Book Rating : 4.6/5 (625 download)
Download or read book Propagators in Quantum Chemistry written by Jan Linderberg and published by John Wiley & Sons. This book was released on 2004-03-26 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : V.P. Gupta
Publisher : Academic Press
ISBN 13 : 0128035013
Total Pages : 480 pages
Book Rating : 4.1/5 (28 download)
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Author : Phillip Wayne Pilkington
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.:/5 (262 download)
Download or read book An Approximate Ab Initio Molecular Orbital Theory written by Phillip Wayne Pilkington and published by . This book was released on 1971 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David V. George
Publisher : Elsevier
ISBN 13 : 1483278557
Total Pages : 284 pages
Book Rating : 4.4/5 (832 download)
Download or read book Principles of Quantum Chemistry written by David V. George and published by Elsevier. This book was released on 2013-10-22 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.
Author : Russell Jaye Boyd
Publisher :
ISBN 13 :
Total Pages : 558 pages
Book Rating : 4.:/5 (615 download)
Download or read book Approximate Self-consistent Molecular Orbital Theory written by Russell Jaye Boyd and published by . This book was released on 1970 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 :
Total Pages : 223 pages
Book Rating : 4.:/5 (946 download)
Download or read book Electrons and Chemical Bonding written by and published by . This book was released on 1965 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Peter O'D. Offenhartz
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Atomic and Molecular Orbital Theory written by Peter O'D. Offenhartz and published by . This book was released on 1970 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John Frederick Wyatt
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (643 download)
Download or read book Study of Bonding and Molecular Properties Using "ab-initio" and Approximate Molecular Orbital Theory written by John Frederick Wyatt and published by . This book was released on 1970 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Lemont Kier
Publisher : Elsevier
ISBN 13 : 0323158277
Total Pages : 273 pages
Book Rating : 4.3/5 (231 download)
Download or read book Molecular Orbital Theory In Drug Research written by Lemont Kier and published by Elsevier. This book was released on 2012-12-02 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Medicinal Chemistry, Volume 10: Molecular Orbital Theory in Drug Research is a 12-chapter text that emerged from a series of lectures presented to graduate students in medicinal chemistry at the University of Michigan. After dealing with the general considerations of drug phenomena and quantum theory, this book goes on exploring the various molecular orbital calculation methods and the significance of molecular orbital indices. The subsequent chapters on the applications of molecular orbital theory are organized on the basis of physical chemical phenomena concluded from the studies described to be involved in the biological activity. These chapters also look into the correlations between indices reflecting covalent bond formation and biological activity. This text further examines the charge transfer mechanisms of several drug classes. The remaining chapters are devoted to the use of molecular orbital theory in several aspects of drug research, including molecular conformation, acid-base phenomena, hydrogen bonding, and dispersion forces. This work is directed to the advanced undergraduate or graduate students in medicinal chemistry or pharmacology, as well as to the practicing scientists interested in acquiring some understanding of molecular orbital theory. Theoretical chemists seeking information on biological phenomena amenable to semiempirical molecular orbital study will find this book invaluable.
Author : Arvi Rauk
Publisher : John Wiley & Sons
ISBN 13 : 0471461849
Total Pages : 360 pages
Book Rating : 4.4/5 (714 download)
Download or read book Orbital Interaction Theory of Organic Chemistry written by Arvi Rauk and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
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Author : Boyd, Russell Jaye
Publisher : National Library of Canada
ISBN 13 :
Total Pages : 558 pages
Book Rating : 4.:/5 (615 download)
Download or read book Approximate Self-consistent Molecular Orbital Theory [microform] written by Boyd, Russell Jaye and published by National Library of Canada. This book was released on 1971 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Lionel Salem
Publisher :
ISBN 13 :
Total Pages : 642 pages
Book Rating : 4.F/5 ( download)
Download or read book The Molecular Orbital Theory of Conjugated Systems written by Lionel Salem and published by . This book was released on 1966 with total page 642 pages. Available in PDF, EPUB and Kindle. Book excerpt:
