| 不同位置取代的三氰基乙烯基蒽的含时密度泛函研究 |
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| 引用本文： | 苗体方,张建夫,李双.不同位置取代的三氰基乙烯基蒽的含时密度泛函研究[J].原子与分子物理学报,2005,22(3):573-577. |
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| 作者姓名： | 苗体方 张建夫 李双 |
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| 作者单位： | 1. 淮北煤炭师范学院化学系,淮北,235000
2. 周口师院化学系,周口,466000 |
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| 基金项目： | 安徽省高校优秀青年教师科研资助项目(2004jq181) |
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| 摘 要： | 运用密度泛函理论(DFT)RB3LYP方法和ab initio HF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.
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| 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 |
| 文章编号： | 1000-0364（2005）03-0573-05 |
| 收稿时间： | 12 20 2004 12:00AM |
| 修稿时间： | 2004-12-20 |
TD-DFT study on anthracene substituted by tricyanovinyl in different positions |
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| MIAO Ti-fang,ZHANG Jian-fu,LI Shuang.TD-DFT study on anthracene substituted by tricyanovinyl in different positions[J].Journal of Atomic and Molecular Physics,2005,22(3):573-577. |
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| Authors: | MIAO Ti-fang ZHANG Jian-fu LI Shuang |
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| Abstract: | 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 DFr B3LYP method and ab initio“configuration interaction with single excitations”(cis)method respectively．The frontier molecular orbital characteristics have been an alyzed systematically an d the electronic transition mechanism has been studied．The electronic spectrum have be en investigated with tim~dependent density theory(TD-DFT)．These results are in better agreement with the results obtained from experiment． |
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| Keywords: | 2-tricyanovinyl anthracene 9-tricyanovinyl anthracene Density functional theory Electronic spectrum |
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