Table 5
Spectroscopic parameters (MHz) of anti-C2H5SH in Watson’s A reduction from the present study in comparison to previous experimental valuesa and those from quantum-chemical (QC) calculationsb.
| Parameter | Present exptl. | Previous exptl.a | QC valuesb | |||
|
|
||||||
| A | 28 416.776 9(21) | 28 416.760 4(18) | 28 451.975 | |||
| B | 5 485.778 73(28) | 5 485.779 01(15) | 5 489.912 | |||
| C | 4 881.817 82(17) | 4 881.817 62(12) | 4 885.345 | |||
| ΔK × 103 | 211.35(15) | 210.03(18) | 198.873 | |||
| ΔJK × 103 | −22.395 1(48) | −22.454 9(58) | −23.107 | |||
| ΔJ × 103 | 3.830 86(36) | 3.832 17(27) | 3.767 | |||
| δK × 103 | 7.246(15) | 7.342(20) | 5.967 | |||
| δJ × 103 | 0.657 25(19) | 0.656 64(11) | 0.555 | |||
| ΦK × 106 | 103.7(27) | 26.7(80) | −5.464 7 | |||
| ΦKJ × 106 | −2.717(106) | 1.060 7 | ||||
| ΦJK × 109 | 367.(18) | −42.3 | ||||
| ΦJ × 109 | −1.36(28) | −0.86(17) | −13.0 | |||
| φK × 106 | 13.72(31) | 28.89(97) | −1.345 0 | |||
| φJK × 109 | 80.(14) | −164.(26) | −226.5 | |||
| φJ × 109 | −1.16(14) | −0.935(91) | −6.4 | |||
| LK × 106 | 1.374(110) | |||||
| LKKJ × 109 | 2.11(40) | |||||
| LJ × 1015 | 60.(11) | |||||
| lKJ × 109 | 4.55(50) | |||||
Notes.
Puzzarini et al. (2014); highest level CCSD(T)/cc-pVTZ values.
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.