Ab initio calculations of linear and nonlinear polarizabilities in the side-chain direction on the conjugated polymers

Shin ichirou Hayashi, Satoshi Yabushita, Akira Imamura

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Linear polarizabilities and third-order hyperpolarizabilities in the side-chain direction are calculated using the ab initio coupled Hartree-Fock method on polyacetylene and its derivatives. From these calculations, it is found that hyperpolarizabilities become larger by interactions between the main chain and the side chains; and, especially, the third-order hyperpolarizabilities are sensitively affected by the substituent group.

Original languageEnglish
Pages (from-to)405-409
Number of pages5
JournalChemical Physics Letters
Volume179
Issue number4
DOIs
Publication statusPublished - 1991 Apr 26
Externally publishedYes

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Polyacetylenes
Conjugated polymers
Derivatives
polymers
polyacetylene
Direction compound
interactions

ASJC Scopus subject areas

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

Cite this

Ab initio calculations of linear and nonlinear polarizabilities in the side-chain direction on the conjugated polymers. / Hayashi, Shin ichirou; Yabushita, Satoshi; Imamura, Akira.

In: Chemical Physics Letters, Vol. 179, No. 4, 26.04.1991, p. 405-409.

Research output: Contribution to journalArticle

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