Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (09): 1089-1092.doi: 10.3866/PKU.WHXB20040906

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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

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