Mo studies of polymers. I. Use of MNDO to calculate geometries,vibrational frequencies and the electronic band structures of polymers; formalism and application to polyethylene |
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| Authors: | MJS Dewar Y Yamaguchi SH Suck |
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| Institution: | Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA;Department of Physics and Graduate Center for Cloud Physics Research, University of Missouri-Rolla, Missouri 65401, USA |
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| Abstract: | A general treatment of linear polymers is developed using MNDO and the tight binding approximation. Analytical expressions are derived for first derivatives of the energy. These are used to calculate geometries vibration frequencies and elastic moduli. Application of this treatment to polyethylene gave results in good agreement with experiment and also a reasonable account of its electronic band structure. |
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