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Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method

  • E. Lindholm
  • L. Åsbrink

Part of the Lecture Notes in Chemistry book series (LNC, volume 38)

Table of contents

  1. Front Matter
    Pages N2-X
  2. E. Lindholm, L. Åsbrink
    Pages 1-10
  3. E. Lindholm, L. Åsbrink
    Pages 11-16
  4. E. Lindholm, L. Åsbrink
    Pages 17-35
  5. E. Lindholm, L. Åsbrink
    Pages 36-46
  6. E. Lindholm, L. Åsbrink
    Pages 47-75
  7. E. Lindholm, L. Åsbrink
    Pages 76-86
  8. E. Lindholm, L. Åsbrink
    Pages 87-102
  9. E. Lindholm, L. Åsbrink
    Pages 103-141
  10. E. Lindholm, L. Åsbrink
    Pages 142-186
  11. E. Lindholm, L. Åsbrink
    Pages 187-218
  12. E. Lindholm, L. Åsbrink
    Pages 219-234
  13. E. Lindholm, L. Åsbrink
    Pages 235-271
  14. E. Lindholm, L. Åsbrink
    Pages 272-276
  15. E. Lindholm, L. Åsbrink
    Pages 277-279
  16. E. Lindholm, L. Åsbrink
    Pages 280-288

About this book

Introduction

This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo­ electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero­ atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.

Keywords

Energies Extension Orbitals knowledge mathematics

Authors and affiliations

  • E. Lindholm
    • 1
  • L. Åsbrink
    • 1
  1. 1.Physics DepartmentRoyal Institute of TechnologyStockholmSweden

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-45595-7
  • Copyright Information Springer-Verlag Berlin Heidelberg 1985
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-15659-8
  • Online ISBN 978-3-642-45595-7
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site