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OverviewAb 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. Full Product DetailsAuthor: Trygve Helgaker (University of Oslo, Norway) , Poul Jorgensen (Aarhus University, Denmark) , Jeppe Olsen (University of Aarhus, Denmark) , T. Helgaker (University of Oslom Norway)Publisher: John Wiley & Sons Inc Imprint: John Wiley & Sons Inc Dimensions: Width: 19.80cm , Height: 5.40cm , Length: 25.00cm Weight: 1.871kg ISBN: 9780471967552ISBN 10: 0471967556 Pages: 938 Publication Date: 11 August 2000 Audience: College/higher education , Professional and scholarly , Undergraduate , Postgraduate, Research & Scholarly Replaced By: 9780470017593 Format: Hardback Publisher's Status: Active Availability: Out of stock  The supplier is temporarily out of stock of this item. It will be ordered for you on backorder and shipped when it becomes available. Table of ContentsReviews...The book affords a profound knowledge of basic quantum mechanics... (Jnl of Solid State Electrochemistry, June 2002) It is the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen and should be available to all students and researchers (Physics Today, December 2001) ...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods. (Physics Today, December 2001) Author InformationTrygve Helgaker Department of Chemistry, University of Oslo, Norway Poul Jorgensen and Jeppe Olsen Department of Chemistry, University of Aarhus, Denmark Tab Content 6Author Website:Countries AvailableAll regions |
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