Theoretica chimica acta

, Volume 48, Issue 2, pp 127–141

Fourier representation method for electronic structures of linear polymers

II. Linear chain of hydrogen atoms
  • Joseph Delhalle
  • Frank E. Harris
Original Investigations

DOI: 10.1007/BF02399023

Cite this article as:
Delhalle, J. & Harris, F.E. Theoret. Chim. Acta (1978) 48: 127. doi:10.1007/BF02399023

Abstract

The Fourier representation method described in the previous paper of this series is used to make electronic structure calculations for a linear chain of equally spaced hydrogen atoms. The electronic wavefunction is assumed to be a determinant of doubly-occupied crystal orbitals of modulated-plane-wave type, built from one 1s Slater-type orbital of screening parameter ζ centered on each atom. The energy is calculated from the electrostatic zero-order Hamiltonian with exact evaluation of all Coulomb and exchange contributions, and is optimized with respect to the lattice spacing and ζ value. Good agreement with work by others is noted, indicating a near-equivalence of modulated-plane-wave and tight-binding wavefunctions for this half-filled-valence-band system. The linear chain is calculated to be far more stable than cubic three-dimensional hydrogen crystals. This fact sheds light on the unusually large calculated nearest-neighbor distances in the cubic crystals, and is related to a suggestion that under certain conditions the most stable structure for solid atomic hydrogen may be of lower symmetry than cubic.

Key words

Polymers, linear ∼ 

Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Joseph Delhalle
    • 1
  • Frank E. Harris
    • 1
  1. 1.Department of PhysicsUniversity of UtahSalt Lake CityUSA
  2. 2.Laboratoire de Chimie Théorique AppliquéeFacultés Universitaires Notre-Dame de la PaixNamurBelgium

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