Molecular orbital approach to the peierls instability in polyenes and its application to model crystals of charge-transfer complexes

Yuriko Aoki, Tomofumi Tada, Akira Imamura

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8 Citations (Scopus)

Abstract

We have already proposed a convenient method to estimate the magnitude of the Peierls instability in finite one- and two-dimensional (1D and 2D) polyenes from the viewpoint of orbital symmetry [J. Chem. Phys., 103, 9726 (1995)]. This treatment is applied to a model system for charge-transfer complexes, in which the unpaired electron is occupied in a molecule, generating a half-filled energy band by intermolecular interaction. As the first step, a model molecular crystal composed of ethylene anion (or cation) molecules is treated to confirm the applicability of our formulas for 2D polyene. It is clearly shown that molecules in a crystal are structurally distorted to gain the energetic stabilization within the 1D structure, while they are rearranged in a regularly equidistant structure under strong interchain interaction. This treatment would provide insight into the relationship between the crystal structure of charge-transfer complexes and its electronic property.

Original languageEnglish
Pages (from-to)325-336
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume64
Issue number3
DOIs
Publication statusPublished - Jan 1 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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