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

Fingerprint

Polyenes
Molecular orbitals
Charge transfer
molecular orbitals
charge transfer
Crystals
Molecules
crystals
Molecular crystals
molecules
Electronic properties
Band structure
Anions
energy bands
Cations
ethylene
Stabilization
stabilization
Crystal structure
anions

All Science Journal Classification (ASJC) codes

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

Cite this

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