【摘要】 运用密度泛函理论(DFT)RB3LYP方法和abinitioHF单激发态相互作用(CIS)法分别优化了2-三氰基乙烯基蒽(2-TCVA)和9-三氰基乙烯基蒽(9-TCVA)分子的基态及最低激发单重态几何结构。系统分析了前线分子轨道特征,并探索了电子跃迁机理。应用含时密度泛函理论计算了分子的电子光谱,计算结果与实验值符合得较好。更多还原

【Abstract】 The molecular structure of the ground state and th e first singlet excited state for 2-tricyanovinyl anthracene (2-TCVA ) and 9-tr icyanovinyl anthracene (9-TCVA) were optimized with the DFT B3LYP method and ab initio “configuration interaction with single excitations”(CIS) method resp ec tively. The frontier molecular orbital characteristics have been analyzed syste matically and the elect ronic transition mechanism has been studied. The electronic spectrum have been i nvestigated with time-dependent density theory (TD-DFT). These results are in better agreement with the results obtained from experiment.更多还原