Table 5
Rotational constants of proposed carrier molecules as calculated at the CCSD(T)/def2QZVP level, along with the most stable molecular term as determined at the MRCI/def2QZVP level.
| Molecule | B″ (cm−1) | Molecular ground term | Lit. |
|---|---|---|---|
| (NO2+) | 1.93 | 2Σ+ | o (a) |
| (HFHe+) | 1.94 | 2Π | … |
| KH− | 2.99 | 2Σ+ | … |
| SrH− | 3.31 | 1Σ+ | … |
| SrH | 3.66 | 2Σ+ | f (b) |
| (CrH+) | 3.74 | 7Σ+ | o (c) |
| CaH- | 3.85 | 1Σ+ | … |
Notes. References: (a)Baková et al. (2008); (b)Liu et al. (2016); (c)Romero et al. (2022). Molecules in the top part are candidates for the 6196 Å DIB system; molecules in the bottom part are candidates for the other two systems. The species in brackets are metastable. In the last column (Lit.), molecules marked with ‘f’ are ruled out as carriers, ‘…’ marks the absence of literature, and ‘o’ marks molecules for which there is literature available, but the carrier is neither confirmed nor ruled out.
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