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

  • Textbook
  • © 1985

Overview

Authors:
  1. E. Lindholm

    1. Physics Department, Royal Institute of Technology, Stockholm, Sweden

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  2. L. Åsbrink

    1. Physics Department, Royal Institute of Technology, Stockholm, Sweden

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    You can also search for this author in PubMed   Google Scholar

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

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Table of contents (15 chapters)

  1. Front Matter

    Pages N2-X
    Download chapter PDF

  2. The LCAO model

    • E. Lindholm, L. Åsbrink
    Pages 1-10

  3. Hartree-Fock total energy

    • E. Lindholm, L. Åsbrink
    Pages 11-16

  4. Density functional theory

    • E. Lindholm, L. Åsbrink
    Pages 17-35

  5. Total energy of molecules and atoms

    • E. Lindholm, L. Åsbrink
    Pages 36-46

  6. Atoms

    • E. Lindholm, L. Åsbrink
    Pages 47-75

  7. Molecules

    • E. Lindholm, L. Åsbrink
    Pages 76-86

  8. Solving the Schrödinger equation

    • E. Lindholm, L. Åsbrink
    Pages 87-102

  9. Ionization and photoelectron spectroscopy

    • E. Lindholm, L. Åsbrink
    Pages 103-141

  10. Excitation and UV spectroscopy

    • E. Lindholm, L. Åsbrink
    Pages 142-186

  11. Negative ions and electron affinities

    • E. Lindholm, L. Åsbrink
    Pages 187-218

  12. Studies of 1s electrons

    • E. Lindholm, L. Åsbrink
    Pages 219-234

  13. Shake up in PES and EA

    • E. Lindholm, L. Åsbrink
    Pages 235-271

  14. Total energy

    • E. Lindholm, L. Åsbrink
    Pages 272-276

  15. Dipole moments

    • E. Lindholm, L. Åsbrink
    Pages 277-279

  16. Chemical reactions

    • E. Lindholm, L. Åsbrink
    Pages 280-288
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About this book

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.

Authors and Affiliations

  • Physics Department, Royal Institute of Technology, Stockholm, Sweden

    E. Lindholm, L. Åsbrink

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