Titlebook: Quantum Theory of Polymers; Proceedings of the N Jean-Marie André,Joseph Delhalle,János Ladik (Lehr Conference proceedings 1978 D. Reidel P

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Quantum Mechanical Treatment of Excited Electronic States of Polymers,egree of accuracy. The starting point of the development is the eigenvalues and wave functions of the Hartree-Fock model. In this approximation the N lowest eigenvalues (of an N-electron system) of the Fock operator represent ionization energies according to Koopman’s theorem. No relaxation of the c

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Methods for the Treatment of Disordered Systems with Possible Applications to Aperiodic Polymers, over the years. Almost all real materials are disordered — even laboratory samples of “perfect” crystals contain impurities, vacancies, etc. The traditional techniques of solid state physics chose to ignore this truism because of the tremendously effective tools translational symmetry provides — th

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Theoretical Models of Chemisorption of Ions and Small Molecules on Polymers,er, surface molecule, virtual state are introduced. The rôle of sites and of geometrical relaxation, as well as of polarization, is discussed with a view to laying the ground for the interpretation of the time-dependent properties of chemisorbed species: changes in optical spectra, residence times.

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Energy Band Structure of Highly Conducting Polymers,ional (SN). chain resulted in a width of ∼4.0 eV for the half-filled band. A coherent potential approximation (CPA) calculation of the (SN). and . mixed chain is in progress..MINDO/3 crystal orbital calculations of the neutral stacked TCNQ and TTF chains have given a band width of 0.56 eV for the co

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