首页> 外文期刊>The Journal of Chemical Physics >Gas phase and bulk ultraviolet photoemission spectroscopy of 3,4,9,10-perylene-tetracarboxylic dianhydride, 1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride
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Gas phase and bulk ultraviolet photoemission spectroscopy of 3,4,9,10-perylene-tetracarboxylic dianhydride, 1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride

机译:3,4,9,10-per-四羧酸二酐,1,4,5,8-萘-四羧酸二酐和1,8-萘-二羧酸酐的气相和本体紫外光发射光谱

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摘要

The π-conjugated organic molecules 3,4,9,10-perylene-tetracarboxylic dianhydride,1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride wereinvestigated via gas phase and bulk ultraviolet photoemission spectroscopy and compared to densityfunctional theory calculations. Values for final state effects such as intermolecular polarization weredetermined and the differing features in the spectra interpreted as a consequence of interactions inthe thin films. Additionally, the highest occupied molecular orbitals of the molecules clearly showdistinctive peaks originating from vibrational excitations, leading to results for Franck-Condon factors.
机译:通过气相和本体紫外光发射光谱法研究了π共轭有机分子3,4,9,10-per-四羧酸二酐,1,4,5,8-萘-四羧酸二酐和1,8-萘-二羧酸酐并与密度泛函理论计算进行了比较。确定了诸如分子间极化之类的最终状态效应的值,并解释了光谱中不同特征是薄膜相互作用的结果。此外,分子中占据最高的分子轨道清楚地显示了源自振动激发的独特峰,从而得出了弗兰克-康登因子。

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