Table A.1
Critical points on the hydrogenation path from HNCO into the final product NH2CHO.
| method* | n | CCSD(T)*/B1 | CCSD(T)*/B2 | M062X/B3 | MPWB1K/B3 |
|---|---|---|---|---|---|
| H – nH2O(2A) + HNCO (1A’) + H (2S) | 1 | 0.0 | 0.0 | 0.0 | 0.0 |
| 2 | 0.0 | 0.0 | 0.0 | 0.0 | |
| 3 | 0.0 | 0.0 | 0.0 | 0.0 | |
| H Layer(1A) + HNCO(1A’)+ H(2S) | 48 | 0.0 | 0.0 | ||
| IR1 H– nH2O HNCO(2A) + H(2S) | 1 | –3.2 | -3.0 | -5.0 | |
| 2 | –6.5 | -6.2 | -3.9 | ||
| 3 | –6.5 | -6.0 | -3.9 | ||
| IR1 H Layer HNCO(2A)+ H(2S) | 48 | -13.3 | -11.2 | ||
| NH2CO nH2O(2A) + H(2S) | 1 | –53.4 | –53.6 | -48.7 | -52.3 |
| 2 | –57.1 | –53.6 | -54.6 | ||
| 3 | –55.9 | –51.3 | -53.5 | ||
| NH2CO Layer (2A) + H (2S) | 48 | –56.7 | -54.4 | ||
| HNCHO nH2O(2A) + H(2S) | 1 | –32.6 | –32.1 | –27.0 | -30.7 |
| 2 | –36.9 | –32.5 | -33.2 | ||
| 3 | –38.6 | –31.2 | -32.9 | ||
| HNCHO-Layer(2A) + H (2S) | 48 | –35.5 | -34.0 | ||
| NH2CHO nH2O(1A) | 1 | –146.6 | –147.3 | –142.0 | -144.6 |
| 2 | –150.8 | –147.3 | -147.4 | ||
| 3 | –149.4 | –144.8 | -146.0 | ||
| NH2CHO Layer (1A) | 48 | –149.8 | -146.7 | ||
* The process implies that an hydrogen atom is first attached on the ice with an environment of n = 1, 2, 3, and a double bi-layer of 48 water molecules. Geometries are optimized at the MP2/aug-cc-pVTZ level. Basis sets: B1=aug-cc-pVTZ; B2=aug-cc-pVQZ ; n=number of supporting H2O. Relative energies including zero-point vibrational energies in kcal/mol.
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