Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations

Bruno Nunes Cabral Tenorio*, Ricardo R. Oliveira, Sonia Coriani

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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
Original languageEnglish
Article number111226
JournalChemical Physics
Volume548
Number of pages9
ISSN0301-0104
DOIs
Publication statusPublished - 2021

Keywords

  • Photofragmentation
  • Photoabsorption
  • Cross-section
  • CFC

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