Exploring Chemistry with Electronic Structure Methods PDF Download

Author: James B. Foresman
Publisher:
ISBN:
Category : Computers
Languages : en
Pages : 368

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Author: James B. Foresman
Publisher:
ISBN: 9780963676900
Category : Chemical models
Languages : en
Pages : 269

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Book Description

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: James B. Foresman
Publisher:
ISBN: 9780963676986
Category :
Languages : ja
Pages :

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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: Walter A. Harrison
Publisher: Courier Corporation
ISBN: 0486141780
Category : Science
Languages : en
Pages : 610

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Book Description
This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.

Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Category : Science
Languages : en
Pages : 252

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Book Description
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825950
Category : Science
Languages : en
Pages : 1056

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Book Description
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Author: David Vanderbilt
Publisher: Cambridge University Press
ISBN: 110715765X
Category : Science
Languages : en
Pages : 395

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Book Description
An introduction to the role of Berry phases in our modern understanding of the physics of electrons in solids.

Author: James Keeler
Publisher: Oxford University Press
ISBN: 0199604134
Category : Science
Languages : en
Pages : 896

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Book Description
Chemical Structure and Reactivity: An Integrated Approach rises to the challenge of depicting the reality of chemistry. Offering a fresh approach, it depicts the subject as a seamless discipline, showing how organic, inorganic, and physical concepts can be blended together to achieve the common goal of understanding chemical systems.