Journal article
Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
We have investigated the performance of a core-valence separated scheme within the coupled cluster (CC) hierarchy of methods CC singles (CCS), CC singles and approximate doubles (CC2), and CC singles and doubles (CCSD) in reproducing the K-edge x-ray absorption spectra of the low-Z elements carbon, oxygen, and fluorine in formaldehyde (CH2O), carbonyl fluoride (CF2O), formyl fluoride (CHFO), and formic acid (CHOOH).
The analysis covers the entire frequency region from the first 1s → π* excitation to the core-ionization limit, encompassing the region of Rydberg transitions. Moreover, a simulation of the vibronic progressions in the 1s → π* bands of both carbon and oxygen in formaldehyde has been performed at the core-valence separated CCSD level, and the results are critically compared with highly resolved experimental data for this molecule.
Language: | English |
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Publisher: | AIP Publishing LLC |
Year: | 2019 |
Pages: | 064107 |
ISSN: | 10897690 and 00219606 |
Types: | Journal article |
DOI: | 10.1063/1.5097650 |
ORCIDs: | Faber, Rasmus , Coriani, Sonia , 0000-0002-7861-0701 , 0000-0003-4820-4371 , 0000-0003-4402-2685 and 0000-0003-1165-9559 |