A theoretical study of the electronic structure of some organic polymers
نویسنده
چکیده
In this thesis, a new method for calculating the electronic structure of polymer molecules is developed. The polymer is assumed to be quasiinfinite, fully extended, rigid, and translationally symmetric, and Born-von Karman cyclic boundary conditions are applied. The molecular orbitals are expanded in terms of Bloch functions formed from linear combinations of atomic orbitals. The Hartree-Fock equations are solved by introducing a model "muffin tin" effective molecular potential.
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تاریخ انتشار 2008