Convergence of exchange lattice summations in direct-space polymer calculations

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Abstract

We studied various stereoregular polymers [monoatomic (beryllium chains), diatomic (hydrogen fluoride chains and polyyne) and polyatomic (polyethylene and polymethineimine)] and monitored the effective convergence of the lattice summations, especially the one corresponding to the exchange contribution. The relations to geometry (bond length alternation), pseudo-linear-dependencies, basis set, and band gap are addressed. In all cases, including for extremely conjugated systems, the exchange is found to present an exponentially decreasing, rather than 1/J̄2, behavior, although convergence, in some cases, can be very slow.

Original languageEnglish
Pages (from-to)452-463
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume89
Issue number5
DOIs
Publication statusPublished - 15 Sept 2002

Keywords

  • Crystal orbital
  • Exchange
  • Lattice summations
  • Stereoregular polymers

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