Development of Effective Quantum Chemical Method for Polymers and Solid
Final rept. Dec 1988-Nov 1991,
GEORGETOWN UNIV WASHINGTON DC DEPT OF CHEMISTRY
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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.
- Physical Chemistry
- Polymer Chemistry
- Solid State Physics