Development of Effective Quantum Chemical Method for Polymers and Solid

Abstract

Applications of the chemical-molecular viewpoint in the calculation of properties of polymeric systems proved very fruitful in this project. In the area of methodology, we have perfected the band theory code MOSOL, which is based on the semiempirical MNDO (and its closely related versions, AM1 and PM3) all developed with some AFOSR support. In the course of this work we have included a screw axis of symmetry for polymers; extended the method to metallic systems and improved the convergence of the calculations. We have introduced methodology applicable to a wide class of polymers and properties based on the oligomer approach. We have developed a new analytical theory for the calculation of the elastic modulus, Y, of polymers.

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Document Details

Document Type
Technical Report
Publication Date
May 15, 1992
Accession Number
ADA250976

Entities

People

  • M. Kertesz

Organizations

  • Georgetown University

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Theory Of Solids
  • Charge Transfer
  • Conductive Polymers
  • Conjugated Polymers
  • Convergence
  • Energy Bands
  • Geometry
  • Macromolecules
  • Materials
  • Mechanical Properties
  • Modulus Of Elasticity
  • Oligomers
  • Polymers
  • Raman Spectra
  • Spectra
  • Symmetry

Readers

  • Polymer Science and Engineering.
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Quantum Computing