Table 1.
Spectroscopic parameters (MHz) of thioformaldehyde isotopologs with different sulfur isotopes.
| Parameter | H2CS | H2C33S | H2C34S | H2C36S |
|---|---|---|---|---|
| A − (B + C)/2 | 274437.5932 (115) | 274588.054 (306) | 274729.12 (34) | 274987.91 (94) |
| (B + C)/2 | 17175.745955 (196) | 17024.740821 (110) | 16882.911552 (112) | 16621.73726 (35) |
| (B − C)/4 | 261.6240523 (165) | 257.050936 (39) | 252.793027 (73) | 245.04552 (43) |
| DK | 23.34378 (164) | 23.408 | 23.468 (141) | 23.6 |
| DJK | 0.5222938 (43) | 0.5132638 (95) | 0.5048431 (51) | 0.489486 (38) |
| DJ × 103 | 19.01875 (39) | 18.700456 (105) | 18.404173 (172) | 17.86334 (29) |
| d1 × 103 | −1.208429 (105) | −1.176656 (78) | −1.148425 (108) | −1.09806 (36) |
| d2 × 103 | −0.1773270 (222) | −0.171180 (81) | −0.165589 (136) | −0.15585 (27) |
| HK × 103 | 5.946 (35) | 5.97 | 6.00 | 6.05 |
| HKJ × 106 | −28.155 (86) | −27.839 (211) | −28.071 (109) | −28.16 (61) |
| HJK × 106 | 1.50409 (270) | 1.4502 (39) | 1.41629 (70) | 1.3346 (203) |
| HJ × 109 | −5.81 (32) | −5.46 | −5.100 (40) | −4.48 |
| h1 × 109 | 3.018 (141) | 2.792 | 2.600 (37) | 2.216 |
| h2 × 109 | 1.6472 (140) | 1.524 | 1.415 (49) | 1.209 |
| h3 × 109 | 0.3619 (73) | 0.3393 | 0.3186 (144) | 0.2796 |
| LK × 106 | −2.109 (206) | −2.00 | −2.00 | −2.00 |
| LKKJ × 109 | −21.36 (69) | −23.18 (128) | −20.86 (65) | −20.37 |
| LJK × 109 | 0.2032 (90) | 0.200 | 0.197 | 0.1909 |
| LJJK × 1012 | −10.32 (81) | −9.66 | −9.0 | −7.85 |
| LJ × 1012 | 0.833 (87) | 0.766 | 0.700 | 0.588 |
| l1 × 1012 | −0.358 (47) | −0.330 | −0.304 | −0.258 |
| PKKJ × 1012 | −18.63 (180) | −18.8 | −19.0 | −19.0 |
Notes.
Watson’s S reduction has been used in the representation Ir. Numbers in parentheses are one standard deviation in units of the least significant figures. Parameters without uncertainties were estimated and kept fixed in the analyses. 33S HFS parameters are given in Table 2.
Table 2.
Experimental 33S hyperfine structure parameters (MHz) of H2C33S in comparison to equilibrium values from quantum-chemical calculations.
| Parameter | exptl. | B3LYP | MP2 | ae-MP2 | ae-CCSD(T) |
|---|---|---|---|---|---|
| χaa | −11.8893 (124) | −12.27 | −10.31 | −9.99 | −12.818 |
| χbb | 49.9668 (156) | 50.26 | 49.08 | 48.93 | 50.030 |
| χcca | −38.0775 (158) | −37.99 | −38.77 | −38.94 | −37.212 |
| (Caa − (Cbb + Ccc)/2)×103 | 475.5 (24) | 526.5 | 469.3 | 468.5 | 456.0 |
| (Cbb + Ccc)×103 | 13.6 | 15.28 | 13.61 | 13.63 | 13.6 |
| (Cbb − Ccc)×103 | 10.68 (105) | 10.98 | 10.29 | 10.33 | 10.2 |
Notes.
Numbers in parentheses are one standard deviation in units of the least significant figures. Parameters without uncertainties were estimated and kept fixed in the analyses. Basis sets: aug-cc-pwCVQZ for B3LYP and MP2 calculations, cc-pwCVQZ for ae-CCSD(T); see also Sect. 3.
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