Methods of Electronic Structure Theory (Modern Theoretical Chemistry) PDF Download
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Author: Henry F. Schaefer
Publisher:
ISBN: 9781475708882
Category :
Languages : en
Pages : 484
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Book Description
Author: Henry F. Schaefer
Publisher:
ISBN: 9781475708882
Category :
Languages : en
Pages : 484
Get Book Here
Book Description
Author: Henry F. Schaefer
Publisher: Springer Science & Business Media
ISBN: 1475708874
Category : Science
Languages : en
Pages : 476
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Book Description
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:
Publisher:
ISBN:
Category : Molecular theory
Languages : en
Pages : 451
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Book Description
Author: David Yarkony
Publisher: World Scientific
ISBN: 9789810229870
Category : Science
Languages : en
Pages : 772
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Book Description
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: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
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Book Description
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: Swapan Kumar Ghosh
Publisher: CRC Press
ISBN: 9780367380311
Category :
Languages : en
Pages : 0
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Book Description
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Author: D. R. Yarkony
Publisher: World Scientific
ISBN: 9812832114
Category : Science
Languages : en
Pages : 785
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Book Description
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: David R Yarkony
Publisher: World Scientific
ISBN: 9814504459
Category : Science
Languages : en
Pages : 785
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Book Description
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: Trygve Helgaker
Publisher: John Wiley & Sons
ISBN: 1119019559
Category : Science
Languages : en
Pages : 949
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Book Description
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: David R Yarkony
Publisher: World Scientific
ISBN: 9814504440
Category : Science
Languages : en
Pages : 766
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Book Description
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.
