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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Semicalssical Wave Packet Dynamics with Electronic Structure Computed on the Fly: Application to Photophysics of Electronic Excited States in Condensed Phase
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Semicalssical Wave Packet Dynamics with Electronic Structure Computed on the Fly: Application to Photophysics of Electronic Excited States in Condensed Phase

机译：具有动态计算电子结构的半束波包动力学：在凝聚态电子激发态的光物理中的应用

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摘要

Many semicalssical wave packet propagation methods require only local potential energy surface information in order to update a Gaussian wave packet over a short time interval. These data, which include the evaluation of the potential energy at the instantaneous configuration space center of the wave packet, plus the gradient vector and Hessian (second derivative) matrix at the same configuration, can be generated efficiently by extant electronic structure packages. This leads to an algorithm for propagating semiclassical Gaussian wave packets using electronic structure data computed "on the fly" in the course of the propagation. The feasibility of such a strategy for condensed phase systems is demonstrated by using it (with an appropriate approximate level of electronic structure theory) to calculate Franck-Condon absorption and emission spectra of all-trans 1,3,5,7-octatetraene in the gas phase, and in both chloroform and methanol solvents. Good agreement with the corresponding experimentally measured spectra is obtained.
机译：许多半束波包传播方法仅需要局部势能面信息，以便在短时间间隔内更新高斯波包。这些数据，包括对波包的瞬时配置空间中心处的势能的评估，以及相同配置下的梯度矢量和Hessian（二阶导数）矩阵，都可以通过现有的电子结构封装有效地生成。这导致使用在传播过程中“动态”计算的电子结构数据传播半经典高斯波包的算法。通过使用该方法（具有适当的近似电子结构理论水平）计算冷凝相系统中这种策略的可行性，可以计算出该结构中全反式1,3,5,7-辛三烯的Franck-Condon吸收和发射光谱。气相，以及氯仿和甲醇溶剂中。获得了与相应的实验测量光谱的良好一致性。

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