Journal article
Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations
A theoretical study of CF2Cl2 and CH2Cl2 photoabsorption spectra and photofragmentation profiles at the chlorine K-edge is presented. We simulated the NEXAFS spectra at the Core-Valence Separated Coupled Cluster Singles and Doubles (CVS-CCSD) level and interpreted the photofragmentation profile in terms of the potential energy surfaces (PES) computed at the complete active space self-consistent field (CASSCF) level along the C–Cl bond cleavage for the 1sCl → σ*C-Cl' 1sCl → 7b2, and 1sCl → ∞ states. the PES of CF2Cl2 shows that the chlorine's 1s → σ* transition tends to fragment into the CF2Cl* radical and the Cl (1s12s22p63s23p6) excited atom, whereas the 1sCl → 7b2, and 1sCl → ∞ states are less prone to undergo this fragmentation channel.
The same tendency was observed for the CH2Cl2 molecule, suggesting that the F atom has little influence on the PES
Language: | English |
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Year: | 2021 |
Pages: | 111226 |
ISSN: | 18734421 and 03010104 |
Types: | Journal article |
DOI: | 10.1016/j.chemphys.2021.111226 |
ORCIDs: | Coriani, Sonia |