Table 1
Average spectroscopic parameters X (MHz) and energy E with rotational corrections or changes ΔX from average spectroscopic parameters of 3-hydroxypropenal along with interaction parameters determined in the present study.
| Parameter I | Value I | Value II | Parameter II |
|---|---|---|---|
| 323 523.09353 (185) | E/ΔE(a) | ||
| 24.8460491 (130) | EK(b) | ||
| −18.7394637 (47) | EJ(b) | ||
| −4.0806764 (23) | E2(b) | ||
| A | 9839.9556351 (204) | 6.1065853 (134) | ΔA(c) |
| B | 5185.6270046 (137) | −26.9008165 (77) | ΔB(c) |
| C | 3393.8067801 (96) | −10.5781109 (51) | ΔC(c) |
| DK × 103 | 4.744792 (60) | 0.32757 (108) | (EKK/ − ΔDK) × 103 |
| DJK × 103 | −3.449702 (41) | −0.79152 (112) | (EJK/ − ΔDJK) × 103 |
| DJ × 103 | 3.1237538 (65) | 0.455189 (37) | (EJJ / − ΔDJ ) × 103 |
| d1 × 103 | −1.2433617(32) | 0.1810947 (22) | (E2J/Δd1) × 103 |
| d2 × 103 | −0.1596366 (14) | 0.018008 (18) | (E4/Δd2) × 103 |
| HK × 109 | 46.4796 (265) | −18.450(105) | (EKKK/ΔHK ) × 109 |
| HKJ × 109 | −73.3040 (243) | 6.817 (140) | (EJKK/ΔHKJ ) × 109 |
| HJK × 109 | 39.0206 (109) | 15.617 (41) | (EJJK/ΔHJK ) × 109 |
| HJ × 109 | −5.34499 (167) | −4.29228 (125) | (EJJJ/ΔHJ ) × 109 |
| h1 × 109 | −1.99143 (83) | −2.18286 (75) | (E2JJ/Δh1) × 109 |
| h2 × 109 | 0.354894 (173) | −0.35670 (38) | (E4J/Δh2) × 109 |
| h3 × 109 | 0.097037 (72) | −0.065374 (202) | (E6/Δh3) × 109 |
| LK × 1015 | −300.7 (87) | 763.3 (172) | (EKKKK/ΔLK) × 1015 |
| LKKJ × 1015 | 416.7 (109) | −1124.1 (250) | (EJKKK/ΔLKKJ) × 1015 |
| LJK × 1015 | −45.9 (58) | 685.3 (134) | (EJJKK/ΔLJK) × 1015 |
| LJJK × 1015 | −108.45 (169) | −325.9 (32) | (EJJJK/ΔLJJK) × 1015 |
| LJ × 1015 | 19.254 (158) | −23.883 (163) | (EJJJJ/ΔLJ) × 1015 |
| l1 × 1015 | 9.019 (79) | −21.516 (84) | (E2JJJ/Δl1) × 1015 |
| l2 × 1015 | −11.114(59) | (E4JJ/Δl2) × 1015 | |
| l3 × 1015 | 0.3182 (118) | (E6J/Δl3) × 1015 | |
| l4 × 1015 | −0.1252 (34) | 0.1665 (34) | (E8/Δl4) × 1015 |
| Fab | 45.3158 (32) | ||
| Fab,K × 106 | −728.03 (70) | ||
| Fab,J × 106 | 906.35 (37) | ||
| F2ab× 106 | 53.629 (249) | ||
| Fab,KK × 109 | −11.738 (74) | ||
| Fab,JK × 109 | 27.0669 (272) | ||
| F2ab,J × 109 | 7.9407 (224) | ||
| Fab,JKK × 1012 | 0.1050 (91) | ||
| Fab,JJK × 1012 | −0.9419 (40) |
Notes. Watson’s S reductions was used in the representation Ir. Numbers in parentheses are one standard deviation in units of the least significant figures. All parameters are defined positively, except DK, DJK, DJ, and their differences. Empty fields indicate parameters not used in the final fit. Parameters X and interaction parameters Fab etc. are listed under headings Parameter I and Value I; the ΔX, which can be interpreted as rotational corrections to E, are given under the headings Value II and Parameter II. (a)E(0−) − E(0+) = 2E = 2ΔE = 647046.1871 (37) MHz or 21.58313759 (12) cm−1 per definition of E and ΔE, see sect. 4.1.(b) Applied in the fit with rotational corrections to the energies.(c) Applied in the fit with differences in spectroscopic parameters.
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