高等学校化学学报

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (7): 629.

• 研究论文 • 上一篇    下一篇

有机共轭分子电子结构的计算

王家振, 韩占生, 唐应武, 宋心琦   

  1. 清华大学化学与化学工程系
  • 收稿日期:1985-04-09 出版日期:1986-07-24 发布日期:1986-07-24

Calculation of the Electronic Structure of Organic Conjugated Molecules

Wang Jiazhen, Han Zhansheng, Tang Yingwu, Song Xinqi   

  1. Department of Chemistry and Chemical Engineering of Teinghua University, Beijing
  • Received:1985-04-09 Online:1986-07-24 Published:1986-07-24

PDF (PC)

被引次数

3

摘要： 根据分子结构的共振理论,为PPP方法选择了一套合理的经验参数。应用CNDO/2方法和PPP方法计算了有机共轭分子的电子能级、最低三重态激发能及增感染料分子的半波电位。

Abstract: Aset of experiential parameters was selected for PPPmethod by means of resonance theory of molecular structure.The electronic levels and the lowest excitation energy of triplet state of the organic conjugated molecules,as well as the half-wave potential of some sensitizing dye molecules were evaluated using PPPand CNDO/2 methods.

TrendMD: