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Localized orbitals techniques for ground state calculations on polymers

  • D. Peeters
  • G. Leroy
  • F. Rosoux-Clarisse
II. Theoretical Approaches for Ordered Systems
Part of the Lecture Notes in Physics book series (LNP, volume 113)

Abstract

A localized orbitals description of molecules presents some transferable features of these orbitals. A simple parametric procedure, simulating “ab initio” calculations is proposed. This procedure transfers Fock matrix elements. Satisfactory results are obtained for big molecules and an extension to polymers is straightforward, by extrapolating molecular results or by introducing the translational symmetry. A discussion of some results obtained for saturated hydrocarbons and for polycyclic aromatic molecules is presented.

Keywords

Band Structure Orbital Energy Saturated Hydrocarbon Localize Orbital Orbital Approach 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • D. Peeters
    • 1
  • G. Leroy
    • 1
  • F. Rosoux-Clarisse
    • 1
  1. 1.Laboratoire de Chimie QuantiqueUniversité Catholique de LouvainLouvain-1a-NeuveBelgium

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