The linear combination of localized orbitals methods (LCLO) for polymers. I. Polyethylene
(1977) Theoretica Chimica Acta — Vol. 43, p. 215 (1977)
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- Abstract
- The application of the Linear Combination of Localized Orbitals (LCLO) method to the band structure of polyethylene in the T, TG, TGTG' and G conformations is reported. The method uses full ab initio results on molecules to construct Fock matrix elements and deduce the energy bands. The main advantages of the technique are the low cost and the simplicity. Results are compared with those obtained from published ab initio and empirical calculations.
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Citations
Delhalle, J., Andre, J.-M., Delhalle, S., Pivont-Malherbe, C., Clarisse, F., Leroy, G., & Peeters, D. (1977). The linear combination of localized orbitals methods (LCLO) for polymers. I. Polyethylene. Theoretica Chimica Acta, 43, 215. https://doi.org/10.1007/BF00551547 (Original work published 1977)