THEORETICAL-STUDY ON CL L(23) NEXAFS AND UV ABSORPTION DATA FOR METALCHLORIDES

An effective iterative decomposition procedure for separating the L(23 ) NEXAFS line shape into the L(2) and L(3) components for the alkali h alides has been developed. This decomposition allows a direct comparis on of one of the components with UV spectral data, density of states ( DOS), or with results from theoretical curved-wave multiple scattering cluster calculations (FEFF6 results). The derived Cl L(3) (or L(2)) e xperimental component agrees reasonably well with the calculated DOS a nd with the FEFF6 results except in the excitonic region. Comparison w ith the UV spectra reveals a strong similarity between the Cl L(3) (or L(2)) component and the UV (Cl M(23)) spectrum. Through this similari ty, we account for peaks in the UV with a one-electron theory, which w ere previously attributed to two-electron excitations. The excitonic p eaks in the UV spectra at the alkali metal edge are similarly analyzed , resulting in assignments different from those previously given in th e literature.