A1 Refereed original research article in a scientific journal
Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory
Authors: Futamata Nozomu, Yamamura Ryosuke, Ha Dang Trinh, Takahashi Osamu
Publisher: ELSEVIER
Publication year: 2021
Journal: Chemical Physics Letters
Journal name in source: CHEMICAL PHYSICS LETTERS
Journal acronym: CHEM PHYS LETT
Article number: ARTN 138316
Volume: 766
Number of pages: 6
ISSN: 0009-2614
DOI: https://doi.org/10.1016/j.cplett.2020.138316
Abstract
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, OCH3+ and CH3+ ions were dissociated selectively after core excitation.
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, OCH3+ and CH3+ ions were dissociated selectively after core excitation.
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