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A General SCF Theory

  • Ramon Carbo
  • Josep M. Riera

Part of the Lecture Notes in Chemistry book series (LNC, volume 5)

Table of contents

  1. Front Matter
    Pages I-XII
  2. Ramon Carbo, Josep M. Riera
    Pages 1-4
  3. Ramon Carbo, Josep M. Riera
    Pages 5-22
  4. Ramon Carbo, Josep M. Riera
    Pages 23-33
  5. Ramon Carbo, Josep M. Riera
    Pages 41-49
  6. Ramon Carbo, Josep M. Riera
    Pages 50-67
  7. Ramon Carbo, Josep M. Riera
    Pages 68-77
  8. Ramon Carbo, Josep M. Riera
    Pages 78-92
  9. Ramon Carbo, Josep M. Riera
    Pages 93-103
  10. Ramon Carbo, Josep M. Riera
    Pages 104-113
  11. Ramon Carbo, Josep M. Riera
    Pages 114-159
  12. Back Matter
    Pages 160-210

About this book

Introduction

We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol­ ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec­ tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the­ oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx­ imate limits of the theory.

Keywords

Atom Exited State Chemistry Photochemistry Quantum chemistry Selbstkonsistentes Feld

Authors and affiliations

  • Ramon Carbo
    • 1
    • 2
  • Josep M. Riera
    • 3
  1. 1.Division of Theoretical Chemistry, Department of ChemistryUniversity of AlbertaEdmonton, AlbertaCanada
  2. 2.Departamento de Biomatematicas, Facultad de MedicinaUniversidad Autonoma de BarcelonaBellaterraSpain
  3. 3.Centro de Calculo and Seccion de Quimica Cuantica, Departamento de Quimica OrganicaInstituto Quimico de SarriaBarcelona-17Spain

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-93075-1
  • Copyright Information Springer-Verlag Berlin Heidelberg 1978
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-08535-5
  • Online ISBN 978-3-642-93075-1
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site