{"product_id":"molecular-electronic-structure-theory-isbn-9780471967552","title":"Molecular Electronic-Structure Theory","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.\u003cbr\u003e \u003cbr\u003e 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:\u003cbr\u003e * Second quantization with spin adaptation\u003cbr\u003e \u003cbr\u003e * Gaussian basis sets and molecular-integral evaluation\u003cbr\u003e \u003cbr\u003e * Hartree-Fock theory\u003cbr\u003e \u003cbr\u003e * Configuration-interaction and multi-configurational self-consistent theory\u003cbr\u003e \u003cbr\u003e * Coupled-cluster theory for ground and excited states\u003cbr\u003e \u003cbr\u003e * Perturbation theory for single- and multi-configurational states\u003cbr\u003e \u003cbr\u003e * Linear-scaling techniques and the fast multipole method\u003cbr\u003e \u003cbr\u003e * Explicity correlated wave functions\u003cbr\u003e \u003cbr\u003e * Basis-set convergence and extrapolation\u003cbr\u003e \u003cbr\u003e * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies.\u003cbr\u003e 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.\u003cbr\u003e \u003cbr\u003e 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.Spätestens seit der Entwicklung leistungsfähiger Computerprogramme interessieren sich auch Nichtspezialisten für die theoretischen Grundlagen quantenchemischer Berechnungen. Dieses Buch bietet einen umfassenden, modernen Überblick über die zweite Quantisierung, Wellenfunktionen, Basissätze und Integrale; alle gängigen Verfahren werden berücksichtigt (Hartree-Fock-Theorie, CI, MCSCF, Coupled Clusters, Störungstheorie). Ausführlich diskutiert wird auch die Kalibration der Methoden. (03\/00) Second Quantization.\u003cbr\u003e \u003cbr\u003e Spin in Second Quantization.\u003cbr\u003e \u003cbr\u003e Orbital Rotations.\u003cbr\u003e \u003cbr\u003e Exact and Approximate Wave Functions.\u003cbr\u003e \u003cbr\u003e The Standard Models.\u003cbr\u003e \u003cbr\u003e Atomic Basis Functions.\u003cbr\u003e \u003cbr\u003e Short-Range Interactions and Orbital Expansions.\u003cbr\u003e \u003cbr\u003e Gaussian Basis Sets.\u003cbr\u003e \u003cbr\u003e Molecular Integral Evaluation.\u003cbr\u003e \u003cbr\u003e Hartree-Fock Theory.\u003cbr\u003e \u003cbr\u003e Configuration-Interaction Theory.\u003cbr\u003e \u003cbr\u003e Multiconfigurational Self-Consistent Field Theory.\u003cbr\u003e \u003cbr\u003e Coupled-Cluster Theory.\u003cbr\u003e \u003cbr\u003e Perturbation Theory.\u003cbr\u003e \u003cbr\u003e Calibration of the Electronic-Structure Models.\u003cbr\u003e \u003cbr\u003e List of Acronyms.\u003cbr\u003e \u003cbr\u003e Index. \"...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) Trygve Helgaker Department of Chemistry, University of Oslo, Norway\u003cbr\u003e Poul Jorgensen and Jeppe Olsen Department of Chemistry, University of Aarhus, Denmark 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.\u003cbr\u003e \u003cbr\u003e 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:\u003cbr\u003e * Second quantization with spin adaptation\u003cbr\u003e \u003cbr\u003e * Gaussian basis sets and molecular-integral evaluation\u003cbr\u003e \u003cbr\u003e * Hartree-Fock theory\u003cbr\u003e \u003cbr\u003e * Configuration-interaction and multi-configurational self-consistent theory\u003cbr\u003e \u003cbr\u003e * Coupled-cluster theory for ground and excited states\u003cbr\u003e \u003cbr\u003e * Perturbation theory for single- and multi-configurational states\u003cbr\u003e \u003cbr\u003e * Linear-scaling techniques and the fast multipole method\u003cbr\u003e \u003cbr\u003e * Explicity correlated wave functions\u003cbr\u003e \u003cbr\u003e * Basis-set convergence and extrapolation\u003cbr\u003e \u003cbr\u003e * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies.\u003cbr\u003e 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.\u003cbr\u003e \u003cbr\u003e 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.","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989647671525,"sku":"NP9780471967552","price":831.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780471967552.jpg?v=1761784949","url":"https:\/\/k12savings.com\/products\/molecular-electronic-structure-theory-isbn-9780471967552","provider":"K12savings","version":"1.0","type":"link"}