Open Access
Table 7
Rotational constants of c-C3(C2 H)2.
| Constant | units | F12-DZ | Previous theory (a) |
|---|---|---|---|
| Ae | MHz | 7845.3 | 7716.69 |
| Be | MHz | 1539.4 | 1539.34 |
| Ce | MHz | 1287.0 | 1283.34 |
| A0 | MHz | 7823.0 | |
| B0 | MHz | 1540.8 | |
| C0 | MHz | 1285.6 | |
| Δj | Hz | 404.959 | 398.5 |
| Δk | kHz | 119.284 | 109.249 |
| Δjk | GHz | −11.774 | -11.16 |
| δJ | Hz | 147.856 | 145.5 |
| δK | Hz | 827.098 | 805.15 |
| ΦJ | mHz | 1.139 | |
| ΦK | Hz | 4.981 | |
| ΦJK | mHz | −17.750 | |
| ΦKJ | mHz | −241.466 | |
| ϕj | uHz | 524.768 | |
| ϕjk | mHz | 2.063 | |
| ϕk | mHz | 463.676 | |
| Dipole | D | 3.84 | 3.774 |
Notes. (a)Previous theory from Thimmakondu & Karton (2017) at the CCSD(T)/cc-pVTZ level of theory.
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