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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Benchmark Study of Nonadiabatic S-1-S-2 Photodynamics of cis- and trans-Hexatriene
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Ab Initio Benchmark Study of Nonadiabatic S-1-S-2 Photodynamics of cis- and trans-Hexatriene

机译：非绝热S-1-S-2顺-和反-己三烯光动力学的从头算基准研究

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摘要

The dynamics of the nonadiabatically coupled lowest singlet excited states of cis- and trans-hexatriene are studied theoretically, in a comprehensive electronic structure and quantum dynamical investigation. At the ground state equilibrium geometry the relevant S-2 and S-1 states carry the A(1) (A(g)) and B-2 (B-u) symmetry labels, for the cis (trans) isomer. Various high-level electronic structure methods are used, including the recently reparametrized DFT/MRCI method, and the results are critically compared. Key parameters of interest are the vertical energy gap and the Strength of vibronic coupling between the interacting electronic states. To estimate their influence, suitable comparison calculation's are performed. The results are used as the basis for quantum dynamical calculations on the UV absorption spectrum and electronic population transfer involving the S-1 and S-2 states. Up to nine nonseparable degrees of freedom are included in the calculations. The experimental UV absorption spectrum in the 5-5.2 eV energy range can be very well reproduced. The time-dependent wavepacket propagations reveal a population transfer on the order of 30-50 fs, which becomes increasingly complete with more degrees of freedom included in the calculation. The results are briefly compared with analogous data for the s-trans-butadiene system treated by some of us recently.
机译：在全面的电子结构和量子动力学研究中，理论研究了非绝热耦合的顺-和反-己三烯的最低单线激发态的动力学。在基态平衡几何中，相关的S-2和S-1状态带有顺式（反式）异构体的A（1）（A（g））和B-2（B-u）对称标记。使用了各种高级电子结构方法，包括最近重新参数化的DFT / MRCI方法，并对结果进行了严格比较。感兴趣的关键参数是垂直能隙和相互作用的电子状态之间的振动耦合强度。为了估计其影响，将执行适当的比较计算。结果被用作关于S-1和S-2态的UV吸收光谱和电子迁移的量子动力学计算的基础。计算中包括多达九个不可分割的自由度。可以很好地再现5-5.2 eV能量范围内的实验性紫外线吸收光谱。随时间变化的波包传播揭示了大约30-50 fs的人口转移，随着越来越多的自由度包括在计算中，该转移变得越来越完整。将结果与我们中一些人最近处理过的S-反丁二烯体系的类似数据进行了简要比较。

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