期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 25, 页码 6757-6765出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp103101t
关键词
-
资金
- Austrian Science Fund [P18411-N19]
- University Priority Research Area Computational Science of the University of Vienna [FS397001-CPAMMS]
- COST
- Austrian Science Fund (FWF) [P18411] Funding Source: Austrian Science Fund (FWF)
A new implementation of nonadiabatic excited-state dynamics using hybrid methods is presented. The current approach is aimed at the simulation of photoexcited molecules in solution. The chromophore is treated at the ab initio level, and its interaction with the solvent is approximated by point charges within the electrostatic embedding approach and by a Lennard-Jones potential for the nonbonded interactions. Multireference configuration interaction (MRCI) and multiconfiguration self-consistent field (MCSCF) methods can be used. The program implementation has been performed on the basis of the Columbus and Newton-X program systems. For example, the dynamics of penta-2,4-dien-1-iminium (PSB3) and 4-methyl-penta-2,4-dien-1-iminium cations (MePSB3) was investigated in gas phase and in n-hexane solution. The excited-state (S,) lifetime and temporal evolution of geometrical parameters were computed. In the case of PSB3 the n-hexane results resemble closely the gas phase data. MePSB3, however, shows a distinct extension of lifetime due to steric hindering of the torsion around the central bond because of solute-solvent interactions.
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