Sanchez-Carrera Roel S, Coropceanu Veaceslav, da Silva Filho Demetrio A, Friedlein Rainer, Osikowicz Wojciech, Murdey Richard, Suess Christian, Salaneck William R, Brédas Jean-Luc
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
J Phys Chem B. 2006 Sep 28;110(38):18904-11. doi: 10.1021/jp057462p.
The vibrational coupling in the ground and excited states of positively charged naphthalene, anthracene, tetracene, and pentacene molecules is studied on the basis of a joint experimental and theoretical study of ionization spectra using high-resolution gas-phase photoelectron spectroscopy and first-principles correlated quantum-mechanical calculations. Our theoretical and experimental results reveal that, while the main contribution to relaxation energy in the ground state of oligoacene systems comes from high-energy vibrations, the excited-state relaxation energies show a significant redistribution toward lower-frequency vibrations. A direct correlation is found between the nature of the vibronic interaction and the pattern of the electronic state structure.
基于使用高分辨率气相光电子能谱的电离光谱的联合实验和理论研究以及第一性原理相关量子力学计算，研究了带正电荷的萘、蒽、并四苯和并五苯分子基态和激发态中的振动耦合。我们的理论和实验结果表明，虽然低聚并苯体系基态中弛豫能的主要贡献来自高能振动，但激发态弛豫能向低频振动有显著的重新分布。发现电子振动相互作用的性质与电子态结构模式之间存在直接关联。
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