Table 2.
Spectroscopic parameters of H2CCCH+ (in MHz) obtained by fitting Watson’s S-reduced Hamiltonian to the rotational transitions from Table 1.
| Exp. | Calculated |
|||
|---|---|---|---|---|
| Parameter | This study | Huang et al. (2011) | This study (a) | This study, BE (b) |
| A0 | 281 856.(247) | 281 911.9 | 283 318.43 | 282 182.6 |
| B0 | 9675.841(1) | 9580.2 | 9670.18 | 9675.97 |
| C0 | 9342.877(1) | 9251.9 | 9337.82 | 9343.14 |
| DJ × 103 | 2.942(4) | 3. | 2.68 | 3.06 |
| DJK | 0.4388(9) | 0.479 | 0.479 | 0.433 |
| DK | 20.678 (c) | 20.862 | 20.678 | 20.678 |
| d1 × 103 | −0.121(3) | 0. | −0.097 | −0.103 |
| d2 × 103 | −0.051 (c) | 0. | −0.037 | −0.051 |
| μA / Debye | ⋯ | 0.524 d) | 0.55 | ⋯ |
Notes. Western’s PGOPHER program (Western 2017) was used for the fit. The experimental uncertainties are given in parentheses.
From equilibrium structure and force field calculated at the ae-CCSD(T)/cc-pwCVQZ and fc-CCSD(T)/ANO1 levels, respectively.
Best estimate (BE) values, obtained through scaling of calculated values via isoelectronic propadienylidene, H2CCC (see text for details).
From Huang & Lee (2011).
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.