Frankcombe Terry J
Research School of Chemistry, Australian National University, ACT 0200, Australia.
Phys Chem Chem Phys. 2015 Feb 7;17(5):3295-302. doi: 10.1039/c4cp04468a. Epub 2014 Dec 19.
The excited states of sets of the cofactors found in the photosystem II reaction centre have been calculated directly as a multi-monomer supermolecule for the first time. Time-dependent density functional theory was used with the CAM-B3LYP functional. Multiple excited states for each cofactor were found at lower energies than the lowest energy state corresponding to charge transfer states (in which an electron is shifted from one cofactor to another). The electrostatic environment was found to have a dramatic impact on the excited state energies, with the effect of a surrounding dielectric medium being less significant.
首次直接将光系统II反应中心中发现的辅因子集的激发态计算为多聚体超分子。采用含时密度泛函理论结合CAM - B3LYP泛函。发现每个辅因子的多个激发态能量低于对应电荷转移态（电子从一个辅因子转移到另一个辅因子）的最低能量态。发现静电环境对激发态能量有显著影响，而周围介电介质的影响较小。
