期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4897955
关键词
-
资金
- Council of Scientific and Industrial Research (CSIR), India
In this paper, we present a detailed theory of the triplet states of oligoacenes containing up to seven rings, i.e., starting from naphthalene all the way up to sheptacene. In particular, we present results on the optical absorption from the first triplet excited state 1(3)B(2u)(+) of these oligomers, computed using the Pariser-Parr-Pople model Hamiltonian, and a correlated electron approach employing the configuration-interaction methodology at various levels. Excitation energies of various triplets states obtained by our calculations are in good agreement with the experimental results, where available. The computed triplet spectra of oligoacenes exhibits rich structure dominated by two absorption peaks of high intensities, which are well separated in energy, and are caused by photons polarized along the conjugation direction. This prediction of ours can be tested in future experiments performed on oriented samples of oligoacenes. (C) 2014 AIP Publishing LLC.
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