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The linear combination of localized orbitals methods (LCLO) for polymers. I. Polyethylene

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Delhalle, Joseph [-] Andre, Jean-Marie [-] Delhalle, Simone [-] Pivont-Malherbe, Christiane [-] Clarisse, Françoise [UCL] Leroy, Georges [UCL] Peeters, Daniel [UCL]

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.

Document type Article de périodique (Journal article)
Access type Accès restreint
Publication date 1977
Language Anglais
Journal information "Theoretical Chimica Acta" - Vol. 43, p. 215 (1977)
Publisher Springer
issn 0040-5744
Publication status Publié
Affiliations UCL - SC/CHIM - Département de chimie
FUNDP - SCHI_GCES (groupe de chimie et électrochimie de surface)
Links
  1. André J. M., Ab Initio and Semi-Empirical Band Structure Calculations on Polymers, Electronic Structure of Polymers and Molecular Crystals (1975) ISBN:9781475703214 p.1-21, 10.1007/978-1-4757-0319-1_1
  2. Pireaux, J. J., Riga, J., Caudano, R., Verbist, J. J., André, J. M., Delhalle, J., Delhalle, S.: J. Electron Spectry. 5, 531 (1974)
  3. André, J. M., Leroy, G.: Chem. Phys. Letters 5, 71 (1970)
  4. André, J. M., Leroy, G.: Intern. J. Quantum Chem. 5, 357 (1971)
  5. Duke, B. J., O'Leary, B.: Chem. Phys. Letters 20, 459 (1973)
  6. Duke, B. J., Eilers, J. E., O'Leary, B.: Chem. Phys. Letters 32, 602 (1975)
  7. Delhalle, J., André, J. M., Delhalle, S., Pireaux, J. J., Caudano, R., Verbist, J. J.: J. Chem. Phys. 60, 595 (1974)
  8. Eilers, J., Whitman, D. R.; J. Am. Chem. Soc. 95, 206 (1973)
  9. Degand, Ph., Leroy, G., Peeters, D.: Theoret. Chim. Acta (Berl.) 30, 243 (1973)
  10. Leroy, G., Peeters, D.: Theoret. Chim. Acta (Berl.) 36, 11 (1974)
  11. Fujihira, M., Irokuchi, H.: Chem. Phys. Letters 17, 554 (1972)
  12. Delhalle, S., Delhalle, J., Demanet, Ch., André, J. M.: Bull. Soc. Chim. Belges 84, 1071 (1975)
  13. Magnasco, V., Perico, A.: J. Chem. Phys. 47, 971 (1967)
  14. Magnasco, V., Perico, A.: J. Chem. Phys. 48, 800 (1968)
  15. Delhalle, J.: Bull. Soc. Chim. Belges 84, 135 (1975)
  16. Delhalle, J., in: Electronic structure of polymers and molecular crystals, J. M. André, J. Ladik, Eds., pp. 53?78. New York: Plenum Press 1975
  17. Delhalle, J., Delhalle, S., André, J. M.: Chem. Phys. Letters 34, 430 (1975)
  18. Gelius, U. in: Electronic spectroscopy, D. A. Shirley, Ed., pp. 311?334. Amsterdam: North-Holland 1972
  19. Morosi, G., Simonetta, M.: Chem. Phys. Letters 8, 358 (1971)
  20. Delhalle, S. in: Calcul des propriétés électroniques de polymères stéréoréguliers, Ph.D. Thesis, Facultés Universitaires de Namur, Belgium (1975)
Bibliographic reference Delhalle, Joseph ; Andre, Jean-Marie ; Delhalle, Simone ; Pivont-Malherbe, Christiane ; Clarisse, Françoise ; et. al. The linear combination of localized orbitals methods (LCLO) for polymers. I. Polyethylene. In: Theoretical Chimica Acta, Vol. 43, p. 215 (1977)
Permanent URL http://hdl.handle.net/2078.1/93479