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Table 1
Band strengths calculated using simulated DFT spectra compared to previously measured experimental values corrected by density ρ′.
| Ice | Label | Mode | Position (cm−1) | T (K) | ρ′ (g cm−3) | ADFT (cm molec−1) | A′exp (cm molec−1) | Reference |
|---|---|---|---|---|---|---|---|---|
| H2O | ν1, ν3 | stretching | 3285 | 10 | 0.59a | 2.67 × 10−16 | 2.82 × 10−16 | Escribano et al. (2025) |
| H2O | ν2 | bending | 1660 | 25 | 0.59a | 1.15 × 10−17 | 1.45 × 10−17 | Bouilloud et al. (2015) |
| CO2 | ν3 | asym. stretching | 2340 | 14 | 1.11 b | 1.29 × 10−16 | 1.10 × 10−16 | Gerakines et al. (1995) |
| CO2 | ν2 | bending | 660 | 14 | 1.11 b | 1.34 × 10−17 | 1.60 × 10−17 | Gerakines et al. (1995) |
| CO | 1–0 | stretching | 2138 | 14 | 0.80b | 1.52 × 10−17 | 1.40 × 10−17 | Gerakines et al. (1995) |
| CH4 | ν3 | stretching | 3010 | 10 | 0.45b | 1.26 × 10−17 | 1.27 × 10−17 | Hudgins et al. (1993) |
| CH4 | ν4 | bending | 1302 | 10 | 0.45b | 1.10 × 10−17 | 0.84 × 10−17 | Hudgins et al. (1993) |
| NH3 | ν1, ν3 | stretching | 3375 | 13 | 0.67 c | 5.50 × 10−17 | 3.31 × 10−17 | Sandford & Allamandola (1993) |
| NH3 | ν2 | umbrella | 1070 | 13 | 0.67 c | 2.10 × 10−17 | 2.32 × 10−17 | Sandford & Allamandola (1993) |
| NH3 | ν4 | deformation | 1624 | 13 | 0.67 c | 5.70 × 10−17 | 6.18 × 10−17 | Sandford & Allamandola (1993) |
| CH3OH | ν1, ν3, ν9 | O–H + C–H str. | 2700–3600 | 30 | 0.636d | 2.55 × 10−16 | 2.30 × 10−16 | Carrascosa et al. (2023) |
| CH3OH | ν8 | C–O stretching | 1026 | 10 | 0.636d | 2.70 × 10−17 | 2.77 × 10−17 | Hudgins et al. (1993) |
Notes. Aexp is corrected using Eq. (2) with Aexp and ρ from the indicated references. (a)Escribano et al. (2025). (b)Bouilloud et al. (2015). (c)Satorre et al. (2013). (d)Luna et al. (2018b).
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