A DENSITY-FUNCTIONAL ELONGATION METHOD FOR THE THEORETICAL SYNTHESIS OF APERIODIC POLYMERS

The elongation method, a theoretical tool to synthesize the electronic states of polymers, is applied within the framework of the density fu nctional approach and using a linear combination of Gaussian-type orbi tals. In this treatment, the wave function of a cluster is localized a nd the interaction with an attacking monomer is self-consistently calc ulated according to the Kohn-Sham equation. The reliability and the ap plicability of our treatment are examined by the application to a rand om hydrogen molecule cluster, comparing the results with those obtaine d by the usual diagonalization method for the whole system. The result s show that this treatment efficiently provides the electronic states of the end part of aperiodic polymers. (C) 1994 John Wiley & Sons, Inc .