期刊
CHEMICAL PHYSICS
卷 461, 期 -, 页码 47-57出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2015.08.021
关键词
Protonated Schiff base; ONIOM; Periodic boundary condition; Nonadiabatic transition
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [23224013, 26248038]
- Grants-in-Aid for Scientific Research [26248038] Funding Source: KAKEN
We extended a particle mesh Ewald (PME) summation method to the ONIOM (our Own N-layered Integrated molecular Orbitals and molecular Mechanics) scheme (PME-ONIOM) to validate the simulation in solution. This took the form of a nonadiabatic ab initio molecular dynamics (MD) simulation in which the Zhu-Nakamura trajectory surface hopping (ZN-TSH) method was performed for the photoisomerization of a (Z)-penta-2,4-dieniminium cation (protonated Schiff base, PSB3) electronically excited to the S-1 state in a methanol solution. We also calculated a nonadiabatic ab initio MD simulation with only minimum image convention (MI-ONIOM). The lifetime determined by PME-ONIOM-MD was 3.483 ps. The MI-ONIOM-MD lifetime of 0.4642 ps was much shorter than those of PME-ONIOM-MD and the experimentally determined excited state lifetime. The difference eminently illustrated the accurate treatment of the long-range solvation effect, which destines the electronically excited PSB3 for staying in S-1 at the pico-second or the femto-second time scale. (C) 2015 Elsevier B.V. All rights reserved.
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