Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (20): 2030-2034. Previous Articles     Next Articles

稠环芳烃菲电子激发态的含时密度泛函理论研究

仇毅翔, 张勇, 王曙光   

  1. 上海交通大学化学化工学院, 上海, 200240
  • 收稿日期:2004-01-30 修回日期:2004-04-15 出版日期:2004-10-28 发布日期:2014-02-17
  • 通讯作者: 王曙光,E-mail:sgwang@sjtu.edu.cn E-mail:sgwang@sjtu.edu.cn

A Time-dependent DFT Study on the Electronic Excitation States of Polycyclic Aromatic Compound of Phenanthrene

QIU Yi-Xiang, ZHANG Yong, WANG Shu-Guang   

  1. School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240
  • Received:2004-01-30 Revised:2004-04-15 Online:2004-10-28 Published:2014-02-17

The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated. The effect of basis sets is important on the excitation energies. Different exchange-correlation potentials hardly affected the excitation energies due to that the systematic errors of orbital energies were cancelled each other. The deviations between our theoretical results and experimental ones are in the same order of magnitude as that between different experimental methods. TD-DFT is more satisfactory than CIS and TD-HF on the electronic excitation energy calculations.

Key words: phenanthrene, electronic excitation energy, time-depentent DFT, UV-spectrum