期刊
MOLECULES
卷 24, 期 7, 页码 -出版社
MDPI
DOI: 10.3390/molecules24071326
关键词
vibrational frequencies; chlorophyll a; chlorophyll f; excited state; density functional theory; B3LYP; CAM-B3LYP; Franck-Condon
资金
- Leverhulme Trust [RPG-2014-126, RPG-2018-372]
We present ground and excited state frequency calculations of the recently discovered extremely red-shifted chlorophyll f. We discuss the experimentally available vibrational mode assignments of chlorophyll f and chlorophyll a which are characterised by particularly large downshifts of 13(1)-keto mode in the excited state. The accuracy of excited state frequencies and their displacements are evaluated by the construction of Franck-Condon (FC) and Herzberg-Teller (HT) progressions at the CAM-B3LYP/6-31G(d) level. Results show that while CAM-B3LYP results are improved relative to B3LYP calculations, the displacements and downshifts of high-frequency modes are underestimated still, and that the progressions calculated for low temperature are dominated by low-frequency modes rather than fingerprint modes that are Resonant Raman active.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据