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

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⁺.