供体-受体模型中的同位素效应和温度依赖的分子内激发能转移
Isotopic Effect and Temperature Dependent Intramolecular Excitation Energy Transfer in a Model Donor-Acceptor Dyad
摘要：
在这里，我们认为非绝热能量转移动力学模型的双发色团系统组成的一个连接到一个梯形聚（对苯撑）低聚物的苝二酰亚胺单元。从一个模型的电子/声子哈密顿量的半经验参数化，我们计算的黄金法则的能量转移率从LPPP 5供体的PDI受体。结果表明，C-H键的面外摆动模式对体系的Franck Condon因子贡献很小，但对体系的非绝热传递有促进作用.我们还预测了动力学同位素效应的$k^{(H)}/k^{(D)} = 1.7 - 2.5$取决于温度。
英文摘要：
We consider here the non-adiabatic energy transfer dynamics for a model bi-chromophore system consisting of a perylenediimide unit linked to a ladder-type poly-(para-phenylene) oligomer. Starting from a semi-empirical parameterization of a model electron/phonon Hamiltonian, we compute the golden-rule rate for energy transfer from the LPPP5 donor to the PDI acceptor. Our results indicate that the non-adiabatic transfer is promoted by the out-of-plane wagging modes of the C-H bonds even though theses modes give little or no contribution to the Franck Condon factors in this system. We also predict a kinetic isotope effect of $k^{(H)}/k^{(D)} = 1.7 - 2.5$ depending upon the temperature.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
