期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 44, 页码 19293-19300出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp52703d
关键词
-
资金
- Agence Nationale de la Recherche [ANR-11-BS08-0016]
- Agence Nationale de la Recherche (ANR) [ANR-11-BS08-0016] Funding Source: Agence Nationale de la Recherche (ANR)
Acetophenone has a rich photochemistry, which strongly depends on the absorbing state. For example, the excitation to the lowest singlet excited state (S-1) leads to a triplet population with a phosphorescence quantum yield of one, while the excitation to S-2 leads to photocleavage reactions. Here, we rationalize the photochemistry of acetophenone after being absorbed into the S-1, S-2 and S-3 states by performing a systematic study of all the singlet and triplet minimum energy structures and state crossings between the relevant electronic states. We calculate these structures at the complete-active space self-consistent field (CASSCF) level of theory and at the correlated extended second-order quasi-degenerate multi-reference perturbation theory (XMCQDPT2), emphasizing the importance of correlation effects in the determination of structures.
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