Ab initio oligomer calculations of dynamic properties of polyacetylene

C. X. Cui, M. Kertesz, Michel Dupuis

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The electronic and dynamic properties of all-trans polyacetylene have been calculated on the basis of oligomer calculations on H-(CH)10-H and H-(CH)22-H at the ab initio 6-31G level. The calculated ir and Raman intensities are in good agreement with the experimental relative intensities.

Original languageEnglish
Pages (from-to)5890-5892
Number of pages3
JournalJournal of Chemical Physics
Volume93
Issue number8
Publication statusPublished - 1990

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Polyacetylenes
polyacetylene
oligomers
Oligomers
dynamic characteristics
methylidyne
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio oligomer calculations of dynamic properties of polyacetylene. / Cui, C. X.; Kertesz, M.; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 93, No. 8, 1990, p. 5890-5892.

Research output: Contribution to journalArticle

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