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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio Studies on polymers (1979)
    Springer
    Theoretical chemistry accounts 53 (1979), S. 65-74 
    Details
    ISSN: 1432-2234
    Keywords: Polyene, all-trans ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio crystal orbital calculations have been performed on the infinite all-trans polyene. A structure with r c=c= 1.346 Å, r c-c = 1.446 Å, r c-h = 1.08 Å, and ∢CCC = 125.3 ° was found to be most stable. The most important force constants, the band structure and the density of states were determined as well.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547607
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