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首页> 外文期刊>The Journal of Chemical Physics >Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states
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Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

机译：光吸收光谱与非QuiLibirium Porking分布之间的对应关系作为访问电子状态自由能差的平均值

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The problem of recovering the free energy difference between two electronic states has been investigated by Frezzato [Chem. Phys. Lett. 533, 106 (2012)], exploring the equivalence between light-absorption spectra and work distribution, hence opening to the application of a spectroscopic version of the Jarzynski equality (JE) [Phys. Rev. Lett. 78, 2690 (1997)]. Here, assuming the validity of the time-dependent perturbation theory, we demonstrate that such equivalence does not lead to the known form of the JE. This is ascribed to the fact that light-absorption processes cannot be described as stochastic processes. To emphasize such an aspect, we devise a stochastic model for the UV-vis (ultraviolet and visible) absorption, suitable for determining the free energy difference between two generic quantum manifolds in a JE-like fashion. However, the model would require explicit knowledge of the transition dipole moments, which are in general not available. Nonetheless, we derive a spectroscopic version of the JE that allows us to recover the free energy difference between the ground and an excited electronic state when the latter state is the only one observed in the spectrum. Published by AIP Publishing.
机译：弗里扎（Chem）研究了恢复两种电子国家之间自由能量差异的问题。物理。吧。 533,106（2012）]，探索光吸收光谱与工作分布之间的等价，因此对jarzynski平等（JE）的光谱版本的应用开放。 rev. lett。 78,2690（1997）]。这里，假设时间依赖于时间扰动理论的有效性，我们证明这种等效性不会导致JE的已知形式。这符合光吸收过程不能被描述为随机过程。为了强调这样的方面，我们设计了一种用于UV-Vis（紫外和可见）吸收的随机模型，适用于以JE的方式确定两个通用量子歧管之间的自由能量差。但是，该模型需要明确了解过渡偶极矩，这通常不可用。尽管如此，我们推出了je的光谱版本，当后一个状态是在光谱中观察到的唯一一个时，允许我们恢复地面和激发的电子状态之间的自由能量差。通过AIP发布发布。

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