期刊
STRUCTURAL DYNAMICS-US
卷 3, 期 2, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4933007
关键词
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资金
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361516] Funding Source: National Science Foundation
Attosecond X-ray pulses are short enough to capture snapshots of molecules undergoing nonadiabatic electron and nuclear dynamics at conical intersections (CoIns). We show that a stimulated Raman probe induced by a combination of an attosecond and a femtosecond pulse has a unique temporal and spectral resolution for probing the nonadiabatic dynamics and detecting the ultrafast (similar to 4.5 fs) passage through a CoIn. This is demonstrated by a multiconfigurational self-consistent-field study of the dynamics and spectroscopy of the furan ring-opening reaction. Trajectories generated by surface hopping simulations were used to predict Attosecond Stimulated X-ray Raman Spectroscopy signals at reactant and product structures as well as representative snapshots along the conical intersection seam. The signals are highly sensitive to the changes in nonadiabatically coupled electronic structure and geometry. (C) 2015 Author(s).
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