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

1. Front Matter

   Pages N2-X

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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

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 EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept.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

• Energies
• Extension
• Orbitals
• knowledge
• mathematics
• complexity

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

  E. Lindholm, L. Åsbrink

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