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© 1985

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

Textbook

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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept.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

  1. 1.Physics DepartmentRoyal Institute of TechnologyStockholmSweden

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