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Three-dimensional Hartree–Fock crystal-orbital calculations on conducting polymers: trans-polyacetylene and polythiophene

✍ Scribed by E. B. Starikov

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 275 KB
Volume: 68
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)68:6<421::aid-qua5>3.0.co;2-x

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✦ Synopsis

Ab initio Hartree᎐Fock crystal orbital quantum chemical calculations on various structural models of three-dimensional crystals of trans-polyacetylene and polythiophene were carried out. The results provide insight into the actual structure and symmetry of the crystalline polymers under study, which are not easily amenable to experimental determination. Both conducting polymers under study were calculated to form crystals with monoclinic unit cells. A possible molecular basis of the specific electronic properties of these polymers is discussed.

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