Ab Initio and Statistical Rate Theory Exploration of the CH (X²Π) + OCS Gas-Phase Reaction.

ABSTRACT: The first theoretical results regarding the gas-phase reaction mechanism and kinetics of the CH (X²Π) + OCS reaction are presented here. This reaction has a proposed importance in the removal of OCS in regions of the interstellar medium (ISM) and has the potential to form the recently observed HCS/HSC isomers, with both constitutional isomers having recently been observed in the L483 molecular cloud in a 40:1 ratio. Statistical rate theory simulations were performed on stationary points along the reaction potential energy surface (PES) obtained from ab initio calculations at the RO-CCSD(T)/aug-cc-pV(Q+d)Z//M06-2X-D3/aug-cc-pV(Q+d)Z level of theory over the temperature and total density range of 150-3000 K and 10¹¹-10²⁴ cm^-3, respectively,

SUBMITTER: Lucas DI 

PROVIDER: S-EPMC10424238 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature