论文标题
分子磁受体的量子机械自旋动力学
Quantum mechanical spin dynamics of a molecular magnetoreceptor
论文作者
论文摘要
自由基对重组反应已知对极弱的磁场敏感，因此可以说充当分子磁受体。经典的例子是一种类胡萝卜素 - 卟啉 - 富勒烯（C+PF-）自由基对，已显示为化学指南针的运行提供了“原理证明”。 Maeda等人，自然453，387（2008）]。以前对这对激进对的模拟使用了半经典近似值，通常适用于其47个耦合电子和核自旋。但是，计算精确的量子机械旋转动力学提出了重大挑战，并且在此之前尚无可能。在这里，我们使用最近开发的方法对C+PF-量子机械旋转动力学（包括所有耦合旋转）进行数值收敛的模拟。将这些量子机械模拟与各种半经典近似的比较表明，尽管它并不完美，但最好的半经典近似确实捕获了此问题中所有相关物理。
Radical pair recombination reactions are known to be sensitive to extremely weak magnetic fields, and can therefore be said to function as molecular magnetoreceptors. The classic example is a carotenoid-porphyrin-fullerene (C+PF-) radical pair that has been shown to provide a "proof-of-principle" for the operation of a chemical compass [K. Maeda et al., Nature 453, 387 (2008)]. Previous simulations of this radical pair have employed semiclassical approximations, which are routinely applicable to its 47 coupled electronic and nuclear spins. However, calculating the exact quantum mechanical spin dynamics presents a significant challenge, and has not been possible before now. Here we use a recently developed method to perform numerically converged simulations of the C+PF- quantum mechanical spin dynamics, including all coupled spins. Comparison of these quantum mechanical simulations with various semiclassical approximations reveals that, while it is not perfect, the best semiclassical approximation does capture essentially all of the relevant physics in this problem.
