物理化学学报 >> 2004, Vol. 20 >> Issue (09): 1089-1092.doi: 10.3866/PKU.WHXB20040906

研究论文 上一篇    下一篇

卟吩垂直激发态的理论研究方法的比较

任彦亮;万坚;刘俊军;万洪文   

  1. 华中师范大学化学学院,农药与化学生物学教育部重点实验室,武汉 430079
  • 收稿日期:2004-02-29 修回日期:2004-04-26 发布日期:2004-09-15
  • 通讯作者: 万坚 E-mail:jianwan@mail.ccnu.edu.cn

A Theoretical Comparison on Vertical Excited States of Free-Base Porphin

Ren Yan-Liang;Wan Jian;Liu Jun-Jun;Wan Hong-Wen   

  1. College of Chemistry, Central China Normal University, Wuhan 430079
  • Received:2004-02-29 Revised:2004-04-26 Published:2004-09-15
  • Contact: Wan Jian E-mail:jianwan@mail.ccnu.edu.cn

摘要: 运用TDDFT、ZINDO、INDO/S三种量子化学理论方法,对卟吩的单线垂直激发态进行了理论计算与归属研究.研究发现,对于卟吩类大分子而言, ZINDO和INDO/S方法对研究Q带和B带等特征的低能量激发态具有足够的精度,且对高能带也能给出定性的解释,可以用于更大的生物发色团分子的垂直激发态的理论研究.

关键词: 单线垂直激发态, 时间相关密度泛函理论(TDDFT), 半经验分子轨道理论方法(INDO/S), Zerner′s INDO/1(ZINDO)

Abstract: The singlet vertical excited states of free-base porphin (FBP) have been investigated by TDDFT, ZINDO and INDO/S. The results show that both ZINDO and INDO/S could be effectively applied to the calculation of the low-lying excited states of large biological chromophores.

Key words: Singlet vertical excited states, TDDFT, INDO/S, ZINDO