Modern Electronic Structure Theory
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Modern Electronic Structure Theory
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Author : David Yarkony
language : en
Publisher: World Scientific
Release Date : 1995
Modern Electronic Structure Theory written by David Yarkony and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Science categories.
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.
Modern Electronic Structure Theory
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Author : D R Yarkony
language : en
Publisher: World Scientific
Release Date : 1995-09-28
Modern Electronic Structure Theory written by D R Yarkony and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-09-28 with Science categories.
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.
Modern Electronic Structure Theory
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Author : David Yarkony
language : en
Publisher:
Release Date : 1995
Modern Electronic Structure Theory written by David Yarkony and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Modern Electronic Structure Theory
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Author :
language : en
Publisher:
Release Date : 1995
Modern Electronic Structure Theory written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Modern Electronic Structure Theory 2
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Author : David R. Yarkony
language : en
Publisher:
Release Date : 1995
Modern Electronic Structure Theory 2 written by David R. Yarkony and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Atomic theory categories.
Modern Quantum Chemistry
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Author : Attila Szabo
language : en
Publisher: Courier Corporation
Release Date : 2012-06-08
Modern Quantum Chemistry written by Attila Szabo and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-08 with Science categories.
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.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
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.
Modern Electronic Structure Theory And Applications In Organic Chemistry
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Author : Ernest R. Davidson
language : en
Publisher: World Scientific
Release Date : 1997
Modern Electronic Structure Theory And Applications In Organic Chemistry written by Ernest R. Davidson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
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.
Methods Of Electronic Structure Theory Modern Theoretical Chemistry
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Author : Henry F. Schaefer
language : en
Publisher:
Release Date : 2014-01-15
Methods Of Electronic Structure Theory Modern Theoretical Chemistry written by Henry F. Schaefer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Modern Quantum Chemistry
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Author : Szabo A.
language : en
Publisher:
Release Date : 1996
Modern Quantum Chemistry written by Szabo A. and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with categories.