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

Takaki Tokiwa, Naoki Kishimoto, Koichi Ohno

研究成果: Article査読

5 被引用数 (Scopus)

抄録

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+.

本文言語English
ページ(範囲)97-103
ページ数7
ジャーナルChemical Physics Letters
641
DOI
出版ステータスPublished - 2015 11月 16

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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