NDLI: Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations.

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Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations.

Content Provider	Semantic Scholar
Author	Tsuru, Shota Vidal, Marta L. Pápai, Mátyás Krylov, Anna I. Møller, Klaus B. Coriani, Sonia
Copyright Year	2019
Abstract	As a demonstration of the analysis of the electronic structure and the nuclear dynamics from time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS), we present the TR-NEXAFS spectra of pyrazine following the excitation to the 1B2u(ππ) state. The spectra are calculated combining the frozen-core/core-valence separated equation-of-motion coupled cluster singles and doubles approach for the spectral signatures and the multiconfiguration time-dependent Hartree method for the wave packet propagation. The population decay from the 1B2u(ππ) state to the 1B3u(nπ) and 1Au(nπ) states, followed by oscillatory flow of population between the 1B3u(nπ) and 1Au(nπ) states, is interpreted by means of visualization of the potential energy curves and the reduced nuclear densities. By examining the electronic structure of the three valence-excited states and the final core-excited states, we observe that the population dynamics is explicitly reflected in the TR-NEXAFS spectra, especially when the heteroatoms are selected as the X-ray absorption sites. This work illustrates the feasibility of extracting fine details of molecular photophysical processes from TR-NEXAFS spectra by using currently available theoretical methods.
Starting Page	124114
Ending Page	124114
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.5115154
Alternate Webpage(s)	http://iopenshell.usc.edu/pubs/pdf/jcp-151-124114.pdf
PubMed reference number	31575192
Alternate Webpage(s)	https://doi.org/10.1063/1.5115154
Journal	Medline
Volume Number	151
Issue Number	12
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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