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- W4309698518 abstract "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 (N2O) 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 analyzed 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." @default.
- W4309698518 created "2022-11-29" @default.
- W4309698518 creator A5005879512 @default.
- W4309698518 creator A5009275819 @default.
- W4309698518 creator A5023412296 @default.
- W4309698518 creator A5031261804 @default.
- W4309698518 creator A5086684445 @default.
- W4309698518 date "2022-11-22" @default.
- W4309698518 modified "2023-10-01" @default.
- W4309698518 title "Resonant double-core excitations with ultrafast, intense X-ray pulses" @default.
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