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Author : John Wilfrid Linnett
Publisher :
ISBN 13 :
Total Pages : 167 pages
Book Rating : 4.:/5 (489 download)
Download or read book The electronic structure of molecules : a new approach written by John Wilfrid Linnett and published by . This book was released on 1966 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John W. Linnett
Publisher :
ISBN 13 :
Total Pages : 167 pages
Book Rating : 4.:/5 (31 download)
Download or read book The Electronic Structure of Molecules written by John W. Linnett and published by . This book was released on 1966 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1475708874
Total Pages : 476 pages
Book Rating : 4.4/5 (757 download)
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author : Trygve Helgaker
Publisher : John Wiley & Sons
ISBN 13 : 1119019559
Total Pages : 949 pages
Book Rating : 4.1/5 (19 download)
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 480 pages
Book Rating : 4.4/5 (861 download)
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author : Linnett
Publisher :
ISBN 13 : 9780470539910
Total Pages : 184 pages
Book Rating : 4.5/5 (399 download)
Download or read book Electronic Structure of Molecules written by Linnett and published by . This book was released on 1973-01-01 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : S. Fliszar
Publisher : Springer Science & Business Media
ISBN 13 : 1461255759
Total Pages : 210 pages
Book Rating : 4.4/5 (612 download)
Download or read book Charge Distributions and Chemical Effects written by S. Fliszar and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented in this monograph goes back to the fundamen tals in that it is exclusively based on interactions involving nuclear and electronic charges. Confining the study to molecules in their equilibrium geometry, the problem of molecular energies is reduced to its electrostatic aspects, explicitly involving local electron populations.
Author : Jorge Kohanoff
Publisher : Cambridge University Press
ISBN 13 : 1139453483
Total Pages : 339 pages
Book Rating : 4.1/5 (394 download)
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Download or read book The Electronic Structure of Molecules written by and published by . This book was released on 1964 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David Yarkony
Publisher : World Scientific
ISBN 13 : 9789810229870
Total Pages : 772 pages
Book Rating : 4.2/5 (298 download)
Download or read book Modern Electronic Structure Theory written by David Yarkony and published by World Scientific. This book was released on 1995 with total page 772 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author : V. K. Sally
Publisher : Goyal Brothers Prakashan
ISBN 13 : 9394946705
Total Pages : 250 pages
Book Rating : 4.3/5 (949 download)
Download or read book A New Approach to ICSE Chemistry for Class X (A.Y. 2023-24)Onward written by V. K. Sally and published by Goyal Brothers Prakashan. This book was released on 2023-05-20 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: A New Approach to ICSE Chemistry for Class X has been revised in accordance with the latest syllabus prescribed by the Council for the Indian School Certificate Examination, New Delhi for Class X. The main strength of the book lies in the presentation of scientific content which has been so arranged that the topics are linked with each other and do not cause any unnecessary burden on the mind of the student. Salient features of this book are as follows. * Clear, simple and easy language * A large number of chemical reactions along with experimental observations * Full-sized diagrams, as expected from a student in the examination * Topic-wise Video Lectures as a support for effective learning * Concepts supplemented by suitable day-to-day examples * Periodic Table showing mass number; atomic number of various elements along with the list of actual names of the elements. * Highlighted important terms and definitions * Well-designed exercises to assess conceptual, reasoning skill and application-based learning as per the latest recommendations of ICSE board * Solved numerical problems at the end of each chapter to help the students solve numericals on their own * A chapter on Practical Chemistry to help students in their laboratory work. * The latest Solved ICSE Specimen Paper has been given. * Scan QR codes given at the end of each chapter to get the solution of chapter-wise ICSE Board Examination Questions. We hope this book will prove useful to fellow teachers and students. Suggestions for further improvement of this book shall be gratefully acknowledged. -Author
Author : C.E. Dykstra
Publisher : Springer Science & Business Media
ISBN 13 : 940096451X
Total Pages : 241 pages
Book Rating : 4.4/5 (9 download)
Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Author : R. Pauncz
Publisher : CRC Press
ISBN 13 : 1351094122
Total Pages : 184 pages
Book Rating : 4.3/5 (51 download)
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Author : Ron Naaman
Publisher : Springer Science & Business Media
ISBN 13 : 1468474243
Total Pages : 338 pages
Book Rating : 4.4/5 (684 download)
Download or read book The Structure of Small Molecules and Ions written by Ron Naaman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: The workshop on "The structure of small molecules and ions" was held at the Neve-Han guest house, near Jerusalem, Israel on December 13 to 18 in mem ory of the late Professor Itzhak Plesser. Professor Plesser played a central role in the research done both at the Weizmann Institute and at Argonne National Laboratories on the "Coulomb explosion" method. His friends honored his memory by organizing a meeting in which subjects related to Plesser's interests would be discussed. Just a week be fore the conference started we were struck by another tragedy -the death of our graduate student Ms. Hana Kovner, who participated in many of the Coulomb explosion experiments at the Weizmann Institute. We would like to dedicate these proceedings to her memory as well. The goal of the workshop was to bring together chemists and physicists working on different aspects of the structural problems of small molecular en tities. The time seemed appropriate for discussing experimental and theoretical concepts, since in recent years new methods have been introduced, and a large amount of information has been accumulated on systems not studied before, like unstable molecules, ions, van der Waals molecules and clusters. The program of the workshop reflects, we believe, these new developments. The meeting was characterized by intensive discussions in which the weak nesses and strengths of new and of well established concepts were revealed. We hope that it measured up to the high standards Itzhak Plesser maintained all through his scientific life.
Author : Sason S. Shaik
Publisher : John Wiley & Sons
ISBN 13 : 0470192585
Total Pages : 332 pages
Book Rating : 4.4/5 (71 download)
Download or read book A Chemist's Guide to Valence Bond Theory written by Sason S. Shaik and published by John Wiley & Sons. This book was released on 2007-12-10 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Author : Angela K. Wilson
Publisher : Springer
ISBN 13 : 3662470519
Total Pages : 357 pages
Book Rating : 4.6/5 (624 download)
Download or read book Thom H. Dunning, Jr. written by Angela K. Wilson and published by Springer. This book was released on 2015-05-04 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.
Author : D R Yarkony
Publisher : World Scientific
ISBN 13 : 9814504440
Total Pages : 1552 pages
Book Rating : 4.8/5 (145 download)
Download or read book Modern Electronic Structure Theory written by D R Yarkony and published by World Scientific. This book was released on 1995-09-28 with total page 1552 pages. Available in PDF, EPUB and Kindle. Book excerpt: 0Keywords:“This treatise is a pedogogically oriented collection of 22 chapters chosen to comprehensively present the quantum mechanics of electronic phenomena in molecules. It is an excellent effort to match increases in the physical understanding of chemistry with the astonishing advances in digital computer power and accessibility … The two-volume set is a necessary addition to chemistry libraries or research group holdings.”J. Am. Chem. Soc.
