Abstract
The highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals are studied as a function of chain length in a simple hydrogen chain. The Fock and overlap matrices from a 34 atom hydrogen chain are artificially expanded to provide predictions for the HOMO and LUMO energy levels in much longer chains. The approximate construction of the Fock matrix is found to be a very efficient way of studying the effect of chain length upon selected features of the energy spectrum of the polymer chain.
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