Department of Chemistry, University of California, Irvine, CA 92697.
Proc Natl Acad Sci U S A. 2013 Sep 24;110(39):15597-601. doi: 10.1073/pnas.1308604110. Epub 2013 Sep 9.
Understanding the excitation energy transfer mechanism in multiporphyrin arrays is key for designing artificial light-harvesting devices and other molecular electronics applications. Simulations of the stimulated X-ray Raman spectroscopy signals of a Zn/Ni porphyrin heterodimer induced by attosecond X-ray pulses show that these signals can directly reveal electron-hole pair motions. These dynamics are visualized by a natural orbital decomposition of the valence electron wavepackets.
了解多卟啉阵列中的激发能量转移机制对于设计人工光捕获器件和其他分子电子应用至关重要。通过飞秒 X 射线脉冲诱导的 Zn/Ni 卟啉杂化二聚体的受激 X 射线拉曼光谱信号的模拟表明，这些信号可以直接揭示电子-空穴对运动。通过价电子波包的自然轨道分解来可视化这些动力学。
