Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2840354
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A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene. (C) 2008 American Institute of Physics.
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