Ab initio Studies on polymers |
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| Authors: | Alfred Karpfen Jordan Petkov |
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| Affiliation: | (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 rc=c= 1.346 Å, rc-c= 1.446 Å, rc-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 ![]("</a) /content/n240985n3w78w857/xxlarge8764.gif" alt=" sim" align=" MIDDLE" BORDER=" 0" > |
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