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首页> 外文期刊>The Journal of Chemical Physics >Spectral shifts and helium configurations in ~4He,-tetracene clusters
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Spectral shifts and helium configurations in ~4He,-tetracene clusters

机译：〜4He-并四苯簇中的光谱位移和氦构型

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摘要

Spectral shifts of electronic transitions of tetracene in helium droplets are investigated in atheoretical study of ~4HeN-tetracene clusters with 1 ≤N≤150. Utilizing a pairwise interaction forthe So state of tetracene with helium that is extended by semiempirical terms to construct a potentialfor the S_1state of tetracene with helium, the spectral shift is calculated from path integral MonteCarlo calculations of the helium equilibrium properties with tetracene in the So and S_1states atT=0 and at T=0.625 K. The calculated spectral shifts are in quantitative agreement with availableexperimental measurements for small values of N (≤8) at T~0.4 K and show qualitativeagreement for larger N (10-20). The extrapolated value of the spectral shift in large droplets (N 104) is ~90% of the experimentally measured value. We find no evidence of multipleconfigurations of helium for any cluster size for either the So or S1 state of tetracene. These resultssuggest that the observed spectral splitting of electronic transitions of tetracene in large heliumdroplets is not due to the coexistence of static metastable helium densities, unlike the situationpreviously analyzed for the phthalocyanine molecule.
机译：在〜4HeN-并四苯并簇（≤1≤N≤150）的理论研究中，研究了并四苯在氦气液滴中电子跃迁的光谱位移。利用通过半经验项扩展的并四苯与氦的So状态的成对相互作用，以构造并四苯与氦的S_1状态的电势，根据在So和S_1状态下并四苯的氦平衡特性的路径积分MonteCarlo计算来计算光谱位移在T = 0.625 K时计算得到的光谱位移与在T〜0.4 K时N（≤8）较小的N（≤8）的可用实验测量结果定量一致，并且对于较大的N（10-20）显示出定性的一致性。大液滴（N 104）中光谱位移的外推值约为实验测量值的90％。我们没有发现关于并四苯的So或S1状态的任何簇大小的氦的多种构型的证据。这些结果表明，与先前对酞菁分子进行分析的情况不同，在大氦液滴中观察到的并四苯电子跃迁的光谱分裂不是由于静态亚稳态氦密度的共存。

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