Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Federica Frati, Frank De Groot, Javier Cerezo, Fabrizio Santoro, Lan Cheng, Rasmus Faber, Sonia Coriani*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

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.
Original languageEnglish
Article number064107
JournalJournal of Chemical Physics
Volume151
Issue number6
Number of pages15
ISSN0021-9606
DOIs
Publication statusPublished - 2019

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