From interstellar carbon monosulfide to methyl mercaptan: paths of least resistance

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Table 3.

Vibrationally adiabatic reaction energy (E _react.) with respect to the separated reactants and corresponding branching ratio (BR) for the radical-radical reactions.

Reaction	E_react.^a (kJ mol⁻¹)	BR^b (%)	BR (KIDA)^c (%)
H + HCS → H₂ + CS	−196.2	20	–
H + HCS → H₂CS	−374.4	35	100
H + HCS → trans HCSH	−192.8	15	–
H + HCS → cis HCSH	−187.6	30	–
H + HSC → H₂ + CS	−357.2	20^d	–
H + HSC → trans HCSH	−353.8	30^d	–
H + HSC → cis HCSH	−348.6	30^d	–
H + CH₃S → H₂ + H₂CS	−198.4	0^e	–
H + CH₃S → CH₃SH	−351.5	75^e	100
H + CH₂SH → H₂ + H₂CS	−229.8	0–5^f	–
H + CH₂SH → H₂ + trans HCSH	−48.3	0^f	–
H + CH₂SH → H₂ + cis HCSH	−43.0	0^f	–
H + CH₂SH → CH₂SH₂	−126.8	30–35^f	–
H + CH₂SH → CH₃SH	−382.9	45–55^f	100

Notes.

^(a)

Calculated with MPWB1K/def2-TZVP.

^(b)

Calculated both with B3LYP/def2-TZVP and PBEh-3c/mSVP.

^(c)

As obtained from the KIDA database.

^(d)

20% did not lead to a reaction.

^(e)

25% did not lead to a reaction.

^(f)

5–25% did not lead to a reaction.

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