Physical Chemistry: The Simple Hückel Method (Part VI): PREVIEW

LIST OF PREVIOUS LESSONS

AO #AtomTypenlmz
1C2s2001.625
2C2pz2101.625
3C2px21(1)1.625
4C2py21(1)1.625
5H1s1001.200
6H1s1001.200
7H1s1001.200
8H1s1001.200

Summary

  • All valence electrons are considered.
  • Approximate description of the atomic orbitals using Slater Type functions.
  • Calculation of the overlap integrals numerically
  • Coloumb integrals estimated using experimental ionization energies.
  • Resonance integrals empirically calculated from the product of the average ionization energies (Coulomb integrals) and the overlap integral scaled by an empirical constant K.

REFERENCES

Wheland’s method

G. W. Wheland .The Quantum Mechanics of Unsaturated and Aromatic Molecules: A Comparison of Two Methods of Treatment. J. Chem. Phys. 2, 474 (1934).

Hoffman’s Extended Huckel method

Hoffmann, R. (1963). “An Extended Hückel Theory. Hydrocarbons.”. J. Chem. Phys. 39 (6): 1397–1412.

R. Hoffmann and W. N. Lipscomb (1962). “Boron Hydrides: LCAO—MO and Resonance Studies”. J. Chem. Phys. 37 (12): 2872.

Fenske-Hall Method

Hall, M. B. and Fenske, R. F. (1972). “Electronic structure and bonding in methyl- and perfluoromethyl(pentacarbonyl)manganese”. Inorg. Chem. 11 (4): 768.

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