Table 3
Influence of optimization on the reaction path from HNCO first adsorbed on ice layers to NH2CHO.
| 24 H2O cluster | 48 H2O cluster | |||||||
|---|---|---|---|---|---|---|---|---|
| Method | M062X(*) /B1 | MPWB1K(**) /B1 | M062X(*) /B3 | MPWB1K(**) /B3 | ||||
| n opt | 2 | 6 | 2 | 6 | 2 | 6 | 2 | 6 |
| HNCO – Layer(1A) + 2 H(2S) | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| TS1 (2A) + H(2S) | 8.1 | 8.2 | 7.9 | 7.8 | 8.7 | 8.7 | 8.5 | 8.2 |
| NH2CO Layer(2A) + H(2S) | –25.7 | –27.6 | –27.7 | –29.1 | –28.0 | –27.4 | –28.4 | –28.2 |
| TS3 (2A) + H(2S) | 11.2 | 10.4 | 14.8 | 14.4 | 7.9 | 7.9 | 11.4 | 11.4 |
| HNCHO Layer(2A) + H(2S) | –3.3 | –4.0 | –4.8 | –5.4 | –6.8 | –6.5 | –8.3 | –8.3 |
| NH2CHO Layer(1A) | –120.6 | –120.5 | –121.0 | –120.5 | –121.1 | –120.9 | –121.1 | –121.5 |
Notes. (*)Geometries optimized at the M062X/6-31++G(d,p) level. (**)Geometries optimized at the MPWB1K/6-31++G(d,p) level. Basis sets: B1 = aug-cc-pVTZ B3 = 6-311++G(3df,2p); n opt = number of H2O of the surface considered in the geometry optimization. Relative energies including zero-point vibrational energies are in kcal/mol.
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