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。
The molecular structure of the ground state and the first singlet excited state for 2-tricyanovinyl anthracene （2-TCVA） and 9-tricyanovinyl anthracene （9-TCVA） were optimized with the DFT B3LYP method and ab initio “configuration interaction with single excitations” （CIS） method respectively. The frontier molecular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied. The electronic spectrum have been investigated with time-dependent density theory （TD-DFT）. These results are in better agreement with the results obtained from experiment.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2005年第3期573-577,共5页
Journal of Atomic and Molecular Physics
基金
安徽省高校优秀青年教师科研资助项目(2004jq181)
关键词
2-三氰基乙烯基蒽
9-三氰基乙烯基蒽
密度泛函
电子光谱
2-tricyanovinyl anthracene
9-tricyanovinyl anthracene
Density functional theory
Electronic spectrum
