Table A.1.
Spectroscopic constants of trans-propenethial (A-reduction, Ir-representation) in the ground state and lowest-lying excited vibrational state of the parent species 32S, and the ground state of the 34S isotopic species.a
| 32S (G.S.) | 32S (v18 = 1) | 34S (G.S.) | |||||||
|---|---|---|---|---|---|---|---|---|---|
| This work | Calc.b | This work | Prev. workc | This work | Prev. workc | Calc.b,d | |||
| A / MHz | 45777.0352(11) | 46280 | 43860.9950(53) | 43812(48) | 45740.86(11) | [45747.051] | 45773 | ||
| B / MHz | 2795.994637(69) | 2793 | 2801.00926(10) | 2801.013(4) | 2725.50233(17) | 2725.4929(36) | 2709 | ||
| C / MHz | 2635.195276(73) | 2634 | 2644.27002(11) | 2644.276(4) | 2572.41237(18) | 2572.4231(42) | 2558 | ||
| ΔJ / kHz | 0.370108(38) | 0.352 | 0.383104(69) | 0.402(40) | 0.353241(61) | 0.347(38) | 0.337 | ||
| ΔJK / kHz | –7.07267(29) | –6.665 | –5.86313(85) | –4.51(26) | –6.99744(88) | –6.6(2) | –6.584 | ||
| ΔK / kHz | 400.787(46) | 375.591 | –368.38(56) | ... | [401.962]g | ... | 376.700 | ||
| δJ / kHz | 0.0289467(50) | 0.028 | 0.0281740(48) | ... | 0.026995(12) | ... | 0.026 | ||
| δK / kHz | 2.6456(37) | 2.411 | –1.5435(59) | ... | 2.540(18) | ... | 2.318 | ||
| ΦJ / mHz | 0.0696(61) | 0.068 | 0.097(11) | ... | 0.0644(91) | ... | 0.064 | ||
| ΦJK / Hz | –0.003711(36) | –0.001 | –0.004442(52) | ... | –0.003277(56) | ... | –0.001 | ||
| ΦKJ / Hz | –0.1200(22) | –0.323 | 2.3596(66) | ... | –0.1169(72) | ... | –0.312 | ||
| ΦK / Hz | [6.388]e | 6.388 | [6.388]f | ... | [6.210]e | ... | 6.210 | ||
| ϕJ / mHz | 0.0146(13) | 0.015 | [0.0146]f | ... | [0.013]g | ... | 0.014 | ||
| ϕJK / Hz | 0.00248(90) | 0.001 | [0.00248]f | ... | [0.00232]g | ... | 0.001 | ||
| ϕK / Hz | [0.579]e | 0.579 | [0.579]f | ... | [0.568]e | ... | 0.568 | ||
| LKKJ / mHz | –0.2063(43) | ... | –1.344(13) | ... | –0.189(16) | ... | ... | ||
| Nh | 473 | ... | 296 | 21 | 225 | 15 | ... | ||
| Jmax/Kmax | 73/21 | ... | 60/19 | 7/3 | 61/18 | 7/3 | ... | ||
| σfiti/ kHz | 18 | ... | 21 | ... | 18 | ... | ... | ||
| σwj | 0.76 | ... | 0.93 | ... | 0.75 | ... | ... | ||
Notes. (a) The numbers in parentheses are the parameter uncertainties in units of the last decimal digit. (b)Calculated at CCSD/cc-pVTZ level of theory. (c)Georgiou & Kroto (1980). (d)Equilibrium rotational constants are Ae = 46244 MHz, Be = 2722 MHz, Ce = 2571 MHz. (e)Fixed to the calculated value. (f)Fixed to the ground state value. (g)Fixed to the scaled value based on the 32S/34S ratio (see the text). (h)Number of distinct frequency lines. (i)Root mean square deviation of the fit. (j)Unitless (weighted) deviation of 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.