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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Equilibrium Fermi's Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory
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Equilibrium Fermi's Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory

机译：凝聚相平衡费米黄金定律的电荷转移速率常数：线性半经典方法与经典马库斯理论

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摘要

In this article, we present a comprehensive comparison between the linearized semiclassical expression for the equilibrium Fermi's golden rule rate constant and the progression of more approximate expressions that lead to the classical Marcus expression. We do so within the context of the canonical Marcus model, where the donor and acceptor potential energy surface are parabolic and identical except for a shift in both the free energies and equilibrium geometries, and within the Condon region. The comparison is performed for two different spectral densities and over a wide range of frictions and temperatures, thereby providing a clear test for the validity, or lack thereof, of the more approximate expressions. We also comment on the computational cost and scaling associated with numerically calculating the linearized semiclassical expression for the rate constant and its dependence on the spectral density, temperature, and friction.
机译：在本文中，我们对平衡费米黄金定律速率常数的线性化半经典表达式与导致经典Marcus表达式的更多近似表达式之间的过程进行了全面比较。我们在规范的马库斯模型的背景下这样做，其中供体和受体的势能面是抛物线形的，并且相同，除了自由能和平衡几何以及在Condon区域内都发生了变化。比较是针对两种不同的光谱密度并在很大的摩擦和温度范围内进行的，从而为更近似的表达式的有效性或缺乏有效性提供了清晰的检验。我们还评论了与速率常数及其对光谱密度，温度和摩擦的依赖关系的数值计算线性半经典表达式的数值计算相关的计算成本和缩放比例。

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