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Molecular Electronic-Structure Theory
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Molecular Electronic-Structure Theory Hardcover - 2000 - 1st Edition

by Trygve Helgaker; Poul Jorgensen; Jeppe Olsen


From the publisher

Sptestens seit der Entwicklung leistungsfhiger Computerprogramme interessieren sich auch Nichtspezialisten fr die theoretischen Grundlagen quantenchemischer Berechnungen. Dieses Buch bietet einen umfassenden, modernen berblick ber die zweite Quantisierung, Wellenfunktionen, Basisstze und Integrale; alle gngigen Verfahren werden bercksichtigt (Hartree-Fock-Theorie, CI, MCSCF, Coupled Clusters, Strungstheorie). Ausfhrlich diskutiert wird auch die Kalibration der Methoden. (03/00)

First line

In a given spin-orbital basis, there is a one-to-one mapping between the Slater determinants with spin orbitals in canonical order and the ON vectors in the Fock space.

From the rear cover

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.

Details

  • Title Molecular Electronic-Structure Theory
  • Author Trygve Helgaker; Poul Jorgensen; Jeppe Olsen
  • Binding Hardcover
  • Edition number 1st
  • Edition 1
  • Pages 938
  • Volumes 1
  • Language ENG
  • Publisher Wiley
  • Date September 15, 2000
  • Illustrated Yes
  • ISBN 9780471967552 / 0471967556
  • Weight 4.25 lbs (1.93 kg)
  • Dimensions 10.03 x 7.71 x 2.25 in (25.48 x 19.58 x 5.72 cm)
  • Library of Congress subjects Molecular structure, Electronic structure
  • Library of Congress Catalog Number 99041794
  • Dewey Decimal Code 541.22

About the author

Trygve Helgaker Department of Chemistry, University of Oslo, Norway
Poul Jorgensen and Jeppe Olsen Department of Chemistry, University of Aarhus, Denmark
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Molecular Electronic-Structure Theory
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Molecular Electronic-Structure Theory

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Molecular Electronic-Structure Theory
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Molecular Electronic-Structure Theory

by Jeppe Olsen Poul Jorgensen Trygve Helgaker

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