We use the complete active space self-consistent field method to investigate the photo-induced charge-separated excited states and the electron transfer transition of the electron donor-acceptor complex in the present work. 本文采用全活化空间自洽场的方法,对三种电子给、受体络合物的光诱导电荷分离态及电子转移跃迁进行了研究。
Charge Transfer Absorption and Solvent Effects in Electron Donor-Acceptor Complex 电子给受体复合物中电荷转移吸收光谱和溶剂效应
It is concluded that CL and BP can form a stable electron donor-acceptor complex and light absorption can directly produce excited charge transfer state. 理论计算验证了给体和受体间能形成稳定的电子给受体配合物,该配合物受光激发能直接产生电荷转移态。
In the previous paper, the energy, the charge distribution and the charge transfer of the electron donor-acceptor complex C_6H_6 · C_2 ( CN)_4 were already calculated and discussed by the EHMO method. 前文曾用EHMO方法对电子施受复合物C6H6·C2(CN)4体系的能量及电荷分布和电荷转移进行了计算和讨论。
Synthesis of ammonia over the electron donor-acceptor complex catalysts ⅰ. investigation of the activity of fe-k-c ( g) catalyst system 电子授受型络合物合成氨催化剂的研究Ⅰ.Fe-K-C(G)催化体系的活性考察