Theoretical description of the NEXAFS Cl 1s and 2p spectra of ClF and ClF3 Original Research Article

The excited and continuum states in the NEXAFS region of ClF and ClF3 are investigated near the Cl 1s and 2p ionization thresholds. Below the edge the electronic excitations are described with a highly correlated ab-initio method (QDPTCI). The region above edge is treated employing an explicit continuum method, based on a LCAO formalism within the framework of the density functional theory. The theoretical spectra of ClF are analysed with respect to analogous calculated spectra of Cl2 and HCl. The results obtained for ClF3 molecule are compared with the experimental available spectra and show a fairly good accord, allowing an assignment of the spectral structures both below and above the threshold. The theoretical results are discussed in terms of the chemical environment and cage effects caused by the presence of the fluorine atoms.