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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >A theoretical study of the electronic spectrum of cis-stilbene
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A theoretical study of the electronic spectrum of cis-stilbene

机译：顺二苯乙烯电子光谱的理论研究

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摘要

The valence and Rydberg electronic excited singlet states of cis-stilbene have been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. The geometry of the lowest ~1B state has also been optimized, leading to a structure where the two benzyl groups are nearly perpendicular. The calculated vertical spectrum is in agreement with the occurrence of three main bands in the observed one-photon absorption spectrum. Below the relatively intense transition to the 2~1B (HOMO->LUMO) state at 4.61 eV, two weak transitions have been computed at 4.11-4.45 eV, which correspond to transitions to the 1~1B and 2~1A states, respectively. The 3~1A state, placed at 5.56 eV above the ground state, has a pronounced doubly excited character. In addition, the lowest vertical singlet-triplet transition has been characterized. Features of some static aspects along the trans reversible cis photoisomerization process in the singlet manifold are discussed. The lowest singlet excited state at a near-perpendicular conformation is of B symmetry with the next state (of ~1A symmetry)0.4 eV higher.
机译：顺式二苯乙烯的价态和里德堡电子激发的单重态已经使用多构型二阶微扰理论（CASPT2）进行了研究。该研究包括确定基态的几何形状。最低〜1B态的几何形状也已优化，从而形成了两个苄基几乎垂直的结构。计算出的垂直光谱与观察到的单光子吸收光谱中三个主要谱带的出现一致。在4.61 eV处向2〜1B（HOMO-> LUMO）状态的相对强烈过渡以下时，已在4.11-4.45 eV处计算了两个弱过渡，分别对应于向1〜1B和2〜1A状态的过渡。位于基态以上5.56 eV的3〜1A状态具有明显的双激发特性。另外，最低的垂直单重态-三重态跃迁已被表征。讨论了在单重态歧管中可逆顺式顺式光异构化过程中一些静态方面的特征。在近似垂直构型的最低单线态激发态为B对称，而下一个态（〜1A对称）高0.4 eV。

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