Theory of the Electronic Structure and Optical Properties of Organic Solids: Exciton Effects.
Interim rept. 1 Jul 83-30 Jun 84,
MICHIGAN TECHNOLOGICAL UNIV HOUGHTON
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The effect of exciton formation in solid hydro carbons is studied and structural instabilities which accompany such are examined. An abinitio theory of such effects is presented. Briefly considered are two complimentary approaches to the study of organic solids The method of simulation by finite clusters of molecules, and the methods of energy band theory. In both cases, the initial starting point is the Hartree-Fock method, which, as expected, turns out to be inadequate for any reasonable level of quantitative accuracy. Methods based upon ordinary Rayleigh-Schrodinger Perturbation-Theory are chosen and extensive results for solid CH4 are used as an illustration.
- Physical Chemistry