An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals

Tomofumi Tada, Yuriko Aoki

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In low-dimensional molecular crystals that exhibit Peierls instability, the intercolumnar interaction plays an important role in the determination of the conducting property. To predict the crystal structure that exhibits an electronic conduction, we proposed a simple formula based on the molecular orbital theory. In this approach, analytical molecular orbitals of polyene were extended to be applicable for molecular crystals of charge-transfer complexes, and the Peierls distortion was represented by using the first- and second-order perturbation theory. It was concluded that the energetic behaviors and structures calculated by the analytical method developed in the present work are identical to those obtained by the tight-binding ab initio molecular orbital calculation.

Original languageEnglish
Pages (from-to)401-415
Number of pages15
JournalInternational Journal of Quantum Chemistry
Volume86
Issue number4
DOIs
Publication statusPublished - Feb 5 2002

Fingerprint

Molecular crystals
Molecular orbitals
molecular orbitals
conductors
crystals
Polyenes
conduction
Orbital calculations
Charge transfer
perturbation theory
Crystal structure
charge transfer
crystal structure
electronics
interactions

All Science Journal Classification (ASJC) codes

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

Cite this

An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals. / Tada, Tomofumi; Aoki, Yuriko.

In: International Journal of Quantum Chemistry, Vol. 86, No. 4, 05.02.2002, p. 401-415.

Research output: Contribution to journalArticle

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