Table 7.
Changes of molecular parameters for the v30 = 1, 2 and v18 = 1 vibrational states of a-n-PrCN obtained from our latest fit using Watson’s S reduction compared to the fit of Müller et al. (2016).
| Parameters | v30 = 1 | v30 = 1 | v30 = 2 | v30 = 2 | v18 = 1 | v18 = 1 |
|---|---|---|---|---|---|---|
| (MHz) | ΔX, previouslya | ΔX, this work | ΔΔX, previouslya | ΔΔX, this work | ΔX, previouslya | ΔX, this work |
| A | −810.855(12) | −810.902(2) | 93.495(77) | 91.367(64) | 738.035(75) | 740.532(66) |
| B | 1.45197(7) | 1.45206(2) | 0.16373(12) | 0.16412(8) | 5.15811(20) | 5.15775(9) |
| C | 5.00571(6) | 5.00591(2) | 0.15867(29) | 0.15676(21) | 1.97584(33) | 1.97789(24) |
| DK × 103 | −263.6(80) | −347.18(13) | 146.83(164) | 334.05(244) | ||
| DJK × 103 | 0.4968(5) | 0.4936(3) | 0.1380(12) | 0.1430(8) | −0.3546(11) | −0.3497(11) |
| DJ × 106 | 7.944(31) | 8.115(4) | −0.381(10) | −1.799(79) | −2.251(8) | |
| d1 × 106 | 1.4546(294) | 1.5523(7) | −0.1897(23) | −1.144(87) | −1.084(7) | |
| d2 × 106 | 2.4163(244) | 2.6451(9) | −0.5441(32) | −1.760(52) | −2.152(7) | |
| HKJ × 109 | 63.5(14) | 50.1(7) | 17b | 158.1(43) | −59.5(79) | |
| HJK × 109 | −1.030(14) | 0.171(60) | 1.261(49) | |||
| HJ × 109 | 0.0169(2) | −0.0073(5) | −0.0149(3) | |||
| h1 × 1012 | −6.5(4) | |||||
| h2 × 1012 | −8.916(83) | 7.45(34) | ||||
| h3 × 1012 | −6.812(48) | 5.746(196) | ||||
| LKKJ × 1012 | −232.1(227) | |||||
| Coupling between v18 = 1 and v30 = 2 | ||||||
| Previouslya | This work | |||||
| E(302 − 18)×10−3 | 1017.98(61) | 1002.18(15) | ||||
| F(18, 302)×10−3 | 36.48(44) | 32.11(39) | ||||
| FK(18, 302) | 43.38(62) | |||||
| GC(18, 302) | 129.32(16) | 127.57(5) | ||||
| GCJ(18, 302)×103 | −1.088(8) | |||||
| WRMS | 0.79 | 0.99 | ||||
| Highest frequency | 126379 | 499055 | 126637 | 500496 | 126283 | 500106 |
| cMax J″ | 28 | 114 | 28 | 113 | 28 | 112 |
| cMax K″a | 24 | 19 | 20 | 19 | 20 | 20 |
| Transition | 540 | 1799 | 575 | 1436 | 514 | 1246 |
Notes. The molecular parameters of v30 = 1 and v18 = 1 are expressed as Xv = 1 = Xv = 0 + ΔX and for v30 = 2, they are Xv = 2 = Xv = 0 + 2ΔXv30 = 1 + ΔΔX. Numbers in parantheses represent the uncertainty compared to the last quoted digit. The hyperfine structure parameters used were from Vormann & Dreizler (1988). Other ground-state parameters used in Müller et al. (2016) were from Belloche et al. (2009). The parameters determined in this work are based on the up-dated ground-state parameters. The value of HK in the ground-state a-n-PrCN cannot be correctly determined, and no differences were hence determined for the vibrationally excited states. Coupling parameters are used to fit transitions showing Coriolis and Fermi coupling of v30 = 2 and v18 = 1. WRMS was calculated on the fit of all lines including v30 = 1, 2 and v18 = 1.
The changes of parameters previously are from Müller et al. (2016).
The value of ΔΔHKJ was estimated in Müller et al. (2016), however, we were able to free it in this fit.
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