期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 11, 页码 4292-4297出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c00949
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资金
- Chemical Sciences, Geosciences, and Biosciences division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy (DOE) [DE-FG02-04ER15571]
- National Science Foundation [CHE-1953045]
- DOE grant
The conical intersection dynamics of thiophenol is studied by computing the stimulated X-ray resonant Raman spectroscopy signals. The hybrid probing field is constructed of a hard X-ray narrowband femtosecond pulse combined with an attosecond broadband X-ray pulse to provide optimal spectral and temporal resolutions for electronic coherences in the level crossing region. The signal carries phase information about the valence-core electronic coupling in the vicinity of conical intersections. Two conical intersections occurring during the course of the S-H dissociation dynamics can be distinguished by their valence-core transition frequencies computed at the complete active space self-consistent field level. The X-ray pulse is tuned such that the Raman transition at the first conical intersection between (1)pi sigma* and 1(1)pi pi* involves higher core levels, while the Raman transition at the second conical intersection between (1)pi sigma* and S-0 involves the lowest core level in the sulfur K-edge.
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