高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (5): 1129.

• 研究论文 • 上一篇    下一篇

叶绿素a激发态电子结构的量子化学计算

杨家瑜, 尹世伟, 杨永梅, 李兰兰   

  1. 陕西师范大学化学与材料科学学院, 大分子科学陕西省重点实验室, 西安 710062
  • 收稿日期:2010-10-25 修回日期:2011-01-08 出版日期:2011-05-10 发布日期:2011-04-11
  • 通讯作者: 尹世伟 E-mail:yin_sw@snnu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号： 20833004)资助.

Theoretical Comparison for the Excited States of Chlorophyll-a by Quantum-chemical Calculations

YANG Jia-Yu, YIN Shi-Wei*, YANG Yong-Mei, LI Lan-Lan   

  1. Key Laboratory for Marcromolecular Science of Shaanxi Province, School of Chemistry and Materials Science, Shaanxi Normal University, Xi′an 710062, Chin
  • Received:2010-10-25 Revised:2011-01-08 Online:2011-05-10 Published:2011-04-11
  • Contact: YIN Shi-Wei E-mail:yin_sw@snnu.edu.cn
  • Supported by:

    国家自然科学基金(批准号： 20833004)资助.

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被引次数

4

摘要： 采用密度泛函理论DFT(B3LYP/6-31G)对氢取代后叶绿素的几何构型进行优化,并用不同的量子化学方法包含TDDFT、SAC/SAC-CI等计算激发态能量和Qy 态跃迁偶极矩的三维夹角等性质,寻找和检验适合于计算色素大分子体系精确较高且易实现的理论化学方法.CAM-B3LYP是最好计算叶绿素a的激发态前四个激发态特征的泛函形式.

关键词: 激发态计算方法, Qy跃迁距方向, 叶绿素a

Abstract: The four lowest excited states of chlorophyll-a are calculated by SAC-CI (symmetry adapted cluster coupled configuration interaction), ZINDO (Zerner’s intermediate neglect of differential overlap) and various time-dependant DFT methods. The influences of the side group and nstate on the excite state of Chl-a are discussed. The orientation of three-dimensional transition dipole moment of the Qy band is assigned by different method, these means that is not exactly towards the y direction as Renger’s DFT calculation mentioned. Among of different DFT methods, CAM-B3lyp is the best method to describe the four lowest excited states of Chl-a.

Key words: TD-DFT, orientation of Qy transition dipole moment, Chlorophyll-a

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