Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory

We performed theoretical calculations to elucidate the detailed pathways following the core excitation of methylbenzoate. The classical molecular dynamics were expanded to include geometry relaxation on the resonant core-excited state at the O K-edge. The fragmentation pathways of cationic state as the Auger final state were examined. We found that the chemical bonds around methoxy oxygen are dissociative on the core-excited state; furthermore, the yields of fragment ions produced by bond scission of methoxy oxygen increased. Thus, OCH 3 + and CH 3 + ions were dissociated selectively after core excitation.