Table 4
Comparison of spectroscopic constants of CH3SC(O)H, obtained by BELGI-Cs, fit with those determined in previous experimental and theoretical investigations.
| Parameter | Unit | Present work | Previous Mw | Ab initio study(b) | |
|---|---|---|---|---|---|
| work(a) | Ground state | ν18 = 1 | |||
| A | MHz | 11 010.242(32) | 11 035.13(19) | 11 043.16 | 11 117.07 |
| B | MHz | 5128.785(88) | 5099.99(13) | 5113.37 | 5061.61 |
| C | MHz | 3573.3379(28) | 3561.570(30) | 3570.06 | 3552.91 |
| ΔJ | kHz | 5.785301(16) | 3.10(50) | 3.482 | |
| V3 | cm−1 | 127.4846(15) | 150.47(1.67) | 139.7 | |
| V6 | cm−1 | 24.3418(94) | 25.4 | ||
| N(c) | 5154 | 37 | |||
| Std. dev. | unitless | 1.01 | |||
Notes. Overall rotational constants A, B, and C are transformed into the PAS, as explained in the text. (a)Constants taken from the previous microwave study (νt = 0) of Caminati et al. (1981).(b)Values obtained bySenent et al. (2014) using ab initio calculations at the CCSD(T)/VTZ level of theory.(c)Total number of measured lines used in the fit.
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.