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Naphthalene dimer:Electronic states,excimers, and triplet decay

机译:萘二聚体:电子态,准分子和三重态衰变

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Computations have been tperformed for the singlet and triplet electronic states of varying orientations of naphthalene dimer. The dependence of excition splitting upon orientation and intermonomer sdistance was explored. Splittingsd of triplet states are seen to be nontrivial at typical bonding distances, commensurate with the splittings of weakly allowed singlet states. Charge-transfer interaction with the excimer states is seen to the most significant in face-to-face orientations whihc can allow closer approach of the two moomers. Predictions of the prominent features of the singlet-singlet ad triplet-triplet absorption spectra agree well with experimental findings. A spin-orbit channel-counting scheme is introduced to account for observed radiative and nonradiative decay of the T-1 triplet state of the monomer, and then applied to the dimer. The mechanism has been found for the observed more rapid phosphoresene of the T_1 state of the dimer when placed in orientations lacking inversion symmetry
机译:已经对萘二聚体的不同取向的单重态和三重态电子态进行了计算。探索了兴奋分裂对取向和单体间距离的依赖性。在典型的键合距离上,三重态的裂口被认为是不平凡的,与弱允许的单重态的裂口相对应。与准分子状态的电荷转移相互作用在面对面取向上最为明显,这可以使两个单体更加接近。单重态和三重态-三重态-三重态吸收光谱的突出特征的预测与实验结果非常吻合。引入自旋轨道通道计数方案以解决所观察到的单体的T-1三重态的辐射和非辐射衰变,然后将其应用于二聚体。已发现该机理是:当置于缺乏反对称性的取向中时,观察到的二聚体的T_1状态更快的磷烯

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