Electronic structure of polyenes and polyacetylene |
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| Authors: | CB Duke A Paton WR Salaneck HR Thomas EW Plummer AJ Heeger AG MacDiarmid |
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| Institution: | Xerox Webster Research Center, Rochester, New York 14644, USA;Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA |
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| Abstract: | The CNDO/S2 model is applied to evaluate the molecular orbitals and ultraviolet absorption spectra of the series of polyenes C4nH4n+2, n = 1, 2, 3, 4; extended to encompass the infinite polyene chain, i.e., polyacetylene; and utilized to interpret the photoemission and absorption spectra of polyacetylene. |
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