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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André, J. M., in: Electronic structure of polymers and molecular crystals, J. M. André, J. Ladik, Eds., pp. 1–2. New York: Plenum Press 1975
Pireaux, J. J., Riga, J., Caudano, R., Verbist, J. J., André, J. M., Delhalle, J., Delhalle, S.: J. Electron Spectry. 5, 531 (1974)
André, J. M., Leroy, G.: Chem. Phys. Letters 5, 71 (1970)
André, J. M., Leroy, G.: Intern. J. Quantum Chem. 5, 357 (1971)
Duke, B. J., O'Leary, B.: Chem. Phys. Letters 20, 459 (1973)
Duke, B. J., Eilers, J. E., O'Leary, B.: Chem. Phys. Letters 32, 602 (1975)
Delhalle, J., André, J. M., Delhalle, S., Pireaux, J. J., Caudano, R., Verbist, J. J.: J. Chem. Phys. 60, 595 (1974)
Eilers, J., Whitman, D. R.; J. Am. Chem. Soc. 95, 206 (1973)
Degand, Ph., Leroy, G., Peeters, D.: Theoret. Chim. Acta (Berl.) 30, 243 (1973)
Leroy, G., Peeters, D.: Theoret. Chim. Acta (Berl.) 36, 11 (1974)
Fujihira, M., Irokuchi, H.: Chem. Phys. Letters 17, 554 (1972)
Delhalle, S., Delhalle, J., Demanet, Ch., André, J. M.: Bull. Soc. Chim. Belges 84, 1071 (1975)
Magnasco, V., Perico, A.: J. Chem. Phys. 47, 971 (1967)
Magnasco, V., Perico, A.: J. Chem. Phys. 48, 800 (1968)
Delhalle, J.: Bull. Soc. Chim. Belges 84, 135 (1975)
Delhalle, J., in: Electronic structure of polymers and molecular crystals, J. M. André, J. Ladik, Eds., pp. 53–78. New York: Plenum Press 1975
Delhalle, J., Delhalle, S., André, J. M.: Chem. Phys. Letters 34, 430 (1975)
Gelius, U. in: Electronic spectroscopy, D. A. Shirley, Ed., pp. 311–334. Amsterdam: North-Holland 1972
Morosi, G., Simonetta, M.: Chem. Phys. Letters 8, 358 (1971)
Delhalle, S. in: Calcul des propriétés électroniques de polymères stéréoréguliers, Ph.D. Thesis, Facultés Universitaires de Namur, Belgium (1975)
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Chargé de Recherches of the “Fonds National Belge de la Recherche Scientifique”.
Titulaire d'une bourse de spécialisation I.R.S.I.A.
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Delhalle, J., André, J.M., Delhalle, S. et al. The linear combination of localized orbitals methods (LCLO) for polymers. Theoret. Chim. Acta 43, 215–225 (1977). https://doi.org/10.1007/BF00551547
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DOI: https://doi.org/10.1007/BF00551547