Automated exploration of isomerization and dissociation pathways of ethylene sulfide cation by the global reaction route mapping method

Takaki Tokiwa, Naoki Kishimoto, Koichi Ohno

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Isomerization and dissociation reaction pathways of C2H4S+ associated with photoionization of c-C2H4S have been explored on the potential energy surfaces by the global reaction route mapping (GRRM) method. Reaction channels yielding C2H3S+, HCS+, H2S+, C2H3 +, and C2H2S+ were disclosed. Calculated values of energy barriers to transition states and direct dissociation energies gave theoretical supports to recent synchrotron radiation experiments generating HCS+ and C2H3S+.

Original languageEnglish
Pages (from-to)97-103
Number of pages7
JournalChemical Physics Letters
Volume641
DOIs
Publication statusPublished - 2015 Nov 16

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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