Ab initio oligomer calculations of dynamic properties of polyacetylene

C. X. Cui; M. Kertesz; M. Dupuis

doi:10.1063/1.459586

Ab initio oligomer calculations of dynamic properties of polyacetylene

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

Department of Chemical and Biological Engineering

Georgetown University

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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 language	English
Pages (from-to)	5890-5892
Number of pages	3
Journal	Journal of Chemical Physics
Volume	93
Issue number	8
DOIs	https://doi.org/10.1063/1.459586
State	Published - 1990

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title = "Ab initio oligomer calculations of dynamic properties of polyacetylene",

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.",

author = "Cui, \{C. X.\} and M. Kertesz and M. Dupuis",

year = "1990",

doi = "10.1063/1.459586",

language = "English",

volume = "93",

pages = "5890--5892",

journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T1 - Ab initio oligomer calculations of dynamic properties of polyacetylene

AU - Cui, C. X.

AU - Kertesz, M.

AU - Dupuis, M.

PY - 1990

Y1 - 1990

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0344138050

U2 - 10.1063/1.459586

DO - 10.1063/1.459586

M3 - Article

AN - SCOPUS:0344138050

SN - 0021-9606

VL - 93

SP - 5890

EP - 5892

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

ER -

Ab initio oligomer calculations of dynamic properties of polyacetylene

Abstract

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