Table B.3
Spectroscopic constants of triatomic molecules in cm-1 and differences of ZPE with respect to the main isotopologue.
| Molecule | Ref. | ω 1 | ω 2 | ω 3 | ZPE | Δ(ZPE) (K) |
| symmetry | Σ+ | Π | Σ+ | |||
|
|
||||||
| HCN | (1) | 3443.1 | 727.0 | 2127.4 | 3512.25 | – |
| H13CN | (1) | 3424.0 | 720.6 | 2093.0 | 3478.6 | 48.4 |
| HC15N | (1) | 3441.7 | 725.9 | 2094.0 | 3493.75 | 26.6 |
| H13C15N | (1) | 3422.6 | 719.5 | 2058.6 | 3460.1 | 75.0 |
| DCN | (2) | 2702.5 | 579.7 | 1952.3 | 2883.9 | 904.1 |
| CCN | (3) | 1967.2 | 322.2 | 1058.3 | 1794.20 | – |
| 13CCN | (3) | 1778.19 | 23.0 | |||
| C13CN | (3) | 1761.11 | 47.6 | |||
| CC15N | (3) | 1775.65 | 26.7 | |||
| HNC | (4) | 3819.9 | 463.8 | 2064.3 | 3369.9 | – |
| HN13C | (4) | – | 463.5 | – | ||
| H15NC | (4) | – | 461.5 | – | ||
| N2H+ | (5) | 3398.6 | 695.5 | 2297.7 | 3508.6 | – |
| 15NNH+ | (5) | 3396.5 | 694.4 | 2259.3 | 3487.5 | 30.4 |
| N15NH+ | (5) | 3382.4 | 690.7 | 2268.7 | 3481.8 | 38.5 |
| 15N2H+ | (5) | 3380.7 | 699.6 | 2229.3 | 3460.4 | 69.3 |
| N2D+ | (5) | 2719.8 | 550.4 | 2065.9 | 2916.2 | 852 |
| N15ND+ | (5) | 2680.4 | 544.4 | 2058.8 | 2888.4 | 40.0 |
| 15NND+ | (5) | 2703.8 | 549.0 | 2041.0 | 2895.2 | 30.2 |
| CNC+ | (6) | 1335 | 165 | 2040 | 1852.5 | – |
| C15NC+ | (6) | 1334 | 161 | 1997 | 1826 | 38.1 |
| HCO+ | (7), (9) | 3229.6 | 832.5 | 2195.8 | 3524.60 | – |
| H13CO+ | (8), (9) | 3206.1 | 824.9 | 2160.6 | 3488.24 | 52.3 |
| DCO+ | (7), (9) | 2645.9 | 666.5 | 1928.0 | 2944.22 | 835.1 |
Reference. (1) Maki et al. (2000); (2) Möllmann et al. (2002); (3) Grant Hill et al. (2011), priv. comm.; (4) Maki & Mellau (2001); (5) Huang et al. (2010); (6) Jensen & Kraemer (1988); (7) Martin et al. (1993); (8) Lee (priv. comm.), based on second-order vibrational perturbation theory using a quartic force field determined at the CCSD(T)/cc-pVTZ level of electronic structure theory, as in (7); (9) ZPEs are from Mladenović & Roueff (2014).
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