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Modern Electronic Structure Theory
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Book Synopsis Modern Electronic Structure Theory by : David Yarkony
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.
Book Synopsis Modern Electronic Structure Theory by : D. R. Yarkony
Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 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.
Book Synopsis Modern Electronic Structure Theory by : D R Yarkony
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.
Book Synopsis Modern Electronic Structure Theory by : D R Yarkony
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.
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 1996-07-02 with total page 484 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.
Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
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.
Book Synopsis Modern Electronic Structure Theory by :
Download or read book Modern Electronic Structure Theory written by and published by . This book was released on 1995 with total page 721 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Electronic Structure Theory by : David Yarkony
Download or read book Modern Electronic Structure Theory written by David Yarkony and published by . This book was released on 1995 with total page 30 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern electronic structure theory. 2 by : David R. Yarkony
Download or read book Modern electronic structure theory. 2 written by David R. Yarkony and published by . This book was released on 1995 with total page 751 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Electronic Structure Theory and Applications in Organic Chemistry by : Ernest R. Davidson
Download or read book Modern Electronic Structure Theory and Applications in Organic Chemistry written by Ernest R. Davidson and published by World Scientific. This book was released on 1997 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of ?-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial åã correlation that is known to be important in organic reactions.
Book Synopsis Modern Electronic Structure Theory and Applications in Organic Chemistry by : Ernest R Davidson
Download or read book Modern Electronic Structure Theory and Applications in Organic Chemistry written by Ernest R Davidson and published by World Scientific. This book was released on 1997-10-31 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required. In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions. Contents:Some Theoretical Applications to Organic Chemistry (H E Zimmerman)Ab Initio Studies of Elimination Reaction Mechanisms (S Gronert)Computational Analyses of Prototype Carbene Structures and Reactions (H F Bettinger et al.)Violations of Hund's Rule in Organic Diradicals — Where to Look for Violations and How to Identify Them (D A Hrovat & W T Borden)Ab Initio Methods for the Description of Electronically Excited States: Survey of Methods and Selected Results (R J Cave)Long-Range Intramolecular Interactions: Implications for Electron Transfer (K D Jordan et al.)The Breathing Orbital Valence Bond Method (P C Hiberty) Readership: Graduate and postgraduate students in organic chemistry. keywords:Electronic Structure;Organic Chemistry;Reaction Mechanisms;Carbene Structures;Diradicals;Excited States;Long-Range Interaction;Valence Bond Theory;Molecular Orbitals
Book Synopsis Electronic Structure by : Richard M. Martin
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.
Book Synopsis Methods of Electronic Structure Theory (Modern Theoretical Chemistry) by : Henry F. Schaefer
Download or read book Methods of Electronic Structure Theory (Modern Theoretical Chemistry) written by Henry F. Schaefer and published by . This book was released on 2014-01-15 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
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.
Book Synopsis Modern Quantum Chemistry by : Szabo A.
Download or read book Modern Quantum Chemistry written by Szabo A. and published by . This book was released on 1996 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Methods of Electronic Structure Theory by : Henry F. Schaefer
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.
Book Synopsis Perspectives in Electronic Structure Theory by : Roman F. Nalewajski
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-23 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
