Table 2.
Vibrationally adiabatic activation energy (Eact.) and reaction energy (Ereact.) with respect to the separated reactants, calculated crossover temperature (Tc), the calculated instanton rate constant extrapolated to low temperature (klow-T) and rectangular barrier rate constant (krect. barr.) for the radical-neutral reactions.
| Reaction | Eact.a (kJ mol−1) | Eact. (KIDA)b (kJ mol−1) | Tca (K) | Ereact.a (kJ mol−1) | klow-Ta (s−1) | krect. barr.c (s−1) | |
|---|---|---|---|---|---|---|---|
| H + CS → HCS | 3.6 | (3.1) | 8.3 | 79 | −224.2 | 1.1 × 1010 | 3.8 × 108 |
| H + CS → HSC | 13.2 | (12.1) | – | 150 | −63.2 | 4.3 × 106 | 1.8 × 105 |
| H + H2CS → H2 + HCS | 28.8 | (28.1) | – | 384 | −46.0 | 1.3 × 104 | 5.1 × 101 |
| H + H2CS → CH3S | 7.5 | (5.8) | 10.0 | 103 | −222.0 | 1.3 × 109 | 2.1 × 107 |
| H + H2CS → CH2SH | 3.1 | (1.6) | 6.7 | 67 | −190.6 | 1.5 × 1011 | 3.5 × 109 |
| H + trans HCSH → H2 + HCS | 3.8 | (3.1) | – | 131 | −227.6 | 2.2 × 1010 | 3.8 × 108 |
| H + trans HCSH → H2 + HSC | 16.9 | (15.6) | – | 330 | −66.5 | 6.4 × 106 | 2.1 × 104 |
| H + trans HCSH → CH2SH | 0.0 | (0.0) | – | – | −372.1 | Barrierless | 1.0 × 1012 |
| H + cis HCSH → H2 + HCS | 1.7 | (0.7) | – | 67 | −232.8 | 4.9 × 1011 | 2.4 × 1010 |
| H + cis HCSH → H2 + HSC | 12.5 | (11.3) | – | 270 | −71.8 | <2.1 × 107 | 3.0 × 105 |
| H + cis HCSH → CH2SH | 0.0 | (0.0) | – | – | −377.4 | Barrierless | 1.0 × 1012 |
| H + CH3SH → H2 + CH3S | 9.5 | (8.7) | 6.7 | 206 | −68.9 | 1.0 × 108 | 1.9 × 106 |
| H + CH3SH → H2 + CH2SH | 34.0 | (33.4) | – | 353 | −37.5 | 1.9 × 102 | 6.0 × 100 |
| H + CH3SH → H2S + CH3 | 16.8 | (16.2) | 13.3 | 127 | −63.4 | <4.2 × 102 | 1.5 × 104 |
| H + CH2SH2 → H2 + CH2SH | 0.0 | (0.0) | – | – | −293.5 | Barrierless | 1.0 × 1012 |
Notes. The activation energies in parentheses are calculated with respect to the PRC and thus correspond to the unimolecular rate constants.
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