期刊
CHEMICAL PHYSICS LETTERS
卷 492, 期 1-3, 页码 164-169出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.04.048
关键词
-
资金
- CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico)
- FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo)
- Spanish MEC/FEDER [CTQ2007-61260, CSD2007-0010, CTQ2010-14892]
The sequential Monte Carlo/CASPT2 approach was employed to investigate deactivation and emission processes from the lowest-lying pi pi * and n pi * excited states of 9H-adenine in aqueous solution. It is found that conical intersections connecting the pi pi* and n pi* states with the ground state are also present in solution, whereas the barriers for the deactivation paths are significantly smaller on solvated conditions. The large destabilization of the n pi* state found in solution possibly prevents its involvement in the deactivation photophysics and explains the change from a bi- to a mono-exponential decay for the molecule in the gas phase and solution, respectively. (C) 2010 Elsevier B.V. All rights reserved.
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