Theory of the Electronic Structure and Optical Properties of Organic Solids: Exciton Effects.

Abstract

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Jun 30, 1984
Accession Number
ADA142544

Entities

People

  • A. B. Kunz

Organizations

  • Michigan Technological University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Gaps
  • Band Structures
  • Band Theory Of Solids
  • Conduction Bands
  • Crystal Structure
  • Electron Holes
  • Electrons
  • Energy Bands
  • Equations
  • First Principles Calculations
  • Ground State
  • Optical Properties
  • Perturbation Theory
  • Perturbations
  • Physics
  • Quantum Numbers
  • Spectra

Readers

  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Microelectronics