Resonant double-core excitations with ultrafast, intense X-ray pulses

被引:5
|
作者
Fouda, Adam E. A. [1 ,4 ]
Koulentianos, Dimitris [1 ,5 ,6 ]
Young, Linda [1 ,2 ,3 ]
Doumy, Gilles [1 ]
Ho, Phay J. [1 ]
机构
[1] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL USA
[2] Univ Chicago, Dept Phys, Chicago, IL USA
[3] Univ Chicago, James Franck Inst, Chicago, IL USA
[4] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA
[5] Deutsch Elektronen Synchrotron DESY, Ctr Free Electron Laser Sci, Notkestr 85, D-22607 Hamburg, Germany
[6] Univ Hamburg, Dept Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany
关键词
Double core-hole states; Auger-Meitner decay; time-dependent Schrodinger equation; ultrafast; intense X-rays; restricted active space self consistent field; ELECTRON-ION COINCIDENCE; AUGER DECAY; N2O; DISSOCIATION; STATES; FRAGMENTATION; SPECTROSCOPY; MOLECULES; SPECTRA; EDGE;
D O I
10.1080/00268976.2022.2133749
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Intense few-to-sub-femtosecond soft X-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge excitations of nitrous oxide (N $ _2 $ 2O) with multiconfigurational electronic structure calculations. We show that the second core-excitation energy is reduced with respect to its ground state value. A site-selective double core-excitation mechanism using intense few-femtosecond x-rays is investigated using time-dependent Schrodinger equation (TDSE) simulations. The subsequent two-step Auger-Meitner and two-electrons-one-electron decay spectra of the double core-excited states are analysed using a Mulliken population analysis of the multiconfirational wavefunctions. The change in the electron emission lineshape between the absorption of 1 or 2 photons in the resonant core-excitation is predicted by combining this approach with the TDSE simulations. We examine the possibility of resolving the double core-excited states with X-ray pump-probe techniques by calculating the chemical shifts of the core-electron binding energy of the core-excited states and decay products.
引用
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页数:17
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