期刊
JOURNAL OF CHEMICAL PHYSICS
卷 155, 期 13, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0062130
关键词
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资金
- Independent Research Fund Denmark-Natural Sciences, DFF-RP2 [7014-00258B]
- European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Individual Fellowship [101027796]
- European Cooperation in Science and Technology, COST Action, AttoChem [CA18222]
- Marie Curie Actions (MSCA) [101027796] Funding Source: Marie Curie Actions (MSCA)
In this study, the Double Core-Hole (DCH) states of small molecules were assessed using advanced theoretical methods, with accurate results that are in excellent agreement with experimental data. The K-2 shake-up spectra of H2O and C2H2n molecules were fully characterized for the first time.
Double Core-Hole (DCH) states of small molecules are assessed with the restricted active space self-consistent field and multi-state restricted active space perturbation theory of second order approximations. To ensure an unbiased description of the relaxation and correlation effects on the DCH states, the neutral ground-state and DCH wave functions are optimized separately, whereas the spectral intensities are computed with a biorthonormalized set of molecular orbitals within the state-interaction approximation. Accurate shake-up satellite binding energies and intensities of double-core-ionized states (K-2) are obtained for H2O, N-2, CO, and C2H2n (n = 1-3). The results are analyzed in detail and show excellent agreement with recent theoretical and experimental data. The K-2 shake-up spectra of H2O and C2H2n molecules are here completely characterized for the first time.
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