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首页> 外文期刊>Applied Magnetic Resonance >Aspects of Simulation of the EPR Spectra of the Charge-Separated States in Photosynthetic Reaction Centers
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Aspects of Simulation of the EPR Spectra of the Charge-Separated States in Photosynthetic Reaction Centers

机译：光合反应中心中电荷分离态的EPR光谱的模拟方面

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Electron paramagentic resonance (EPR) spectra of the spin-correlated charge-separated states in photosynthetic reaction centers were numerically simulated with the unresolved hyperfine structure of the EPR lines treated, for the first time exactly, by the Monte Carlo method. The parallel computers with distributed-memory-oriented program tools were elaborated to implement these calulations. The results obtained were compared with those for the unresolved hyperfine structure of the EPR lines taken into account in the framework of a conventional approximate description (the convolution method). It is shown that both approaches lead to practically the same transient EPR spectral shapes in W- and Q-bands, while in X-band they lead to a noticeably different spectrum shape. Our results show that the shape of the EPR spectra detected at the magnetic fields around 300 mT (X-band EPR) can be simulated well only by the Monte Carlo method, while at higher magnetic fields (Q- and W-bands) the experimental EPR spectra can be simulated reasonably well by the convolution approximation.
机译：利用蒙特卡洛方法首次精确处理了自旋相关的电荷分离态在光合作用中心的电子超顺磁共振（EPR）光谱，并对其进行了精确解析。精心设计了带有面向分布式内存的程序工具的并行计算机，以实现这些计算。将获得的结果与在常规近似描述（卷积方法）框架中考虑的EPR线的未解析超精细结构的结果进行比较。结果表明，两种方法在W波段和Q波段产生的瞬态EPR频谱形状几乎相同，而在X波段，它们产生明显不同的频谱形状。我们的结果表明，只有通过蒙特卡罗方法才能很好地模拟在300 mT（X波段EPR）附近的磁场中检测到的EPR频谱的形状，而在更高磁场（Q和W波段）下进行实验通过卷积近似可以很好地模拟EPR光谱。

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