Ab initio Studies on polymers |
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| Authors: | Alfred Karpfen Jordan Petkov |
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| Institution: | (1) Institut für Theoretische Chemie und Strahlenchemie der Universität Wien, A-1090 Währingerstr. 17, Austria;(2) Present address: Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria |
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| 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. |
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| Keywords: | Polyene all-trans  " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
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