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《Acta Armamentarii》 1991-04
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Xiao Heming Li Yongfu Zhou Kouhong Fan Jianfen (East China Institute of Technology)  
The crystal orbitals and band structures of the long-chain macromolecule of cellulose trinitrate (or trinitrocellulose) have been calculated at the gg configuration by the Extended Huckel tight binding (i. e. Crystal EH) method. The average Fermi energy limit for 6k points is-12.45eV. The band gap at the edge of the first Brillouin Zone is 2.31eV. It shows that cellulose trinitrate has an electric conductivity similar to a semiconductor. The electronic structures of its partial structural units (i.e. the systems having slngle-rings and double-rings) have been calculated by the SCF-CNDO/2 method at the gg, gt and tg configurations, respectively. Some of the structure-property relationships have also been discussed.
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