Journal of Atomic and Molecular Physics / 2012 / Article / Tab 3 / Research Article
Millimeter-Wave Rotational Spectra of trans -Acrolein (Propenal) (CH2 CHCOH): A DC Discharge Product of Allyl Alcohol (CH2 CHCH2 OH) Vapor and DFT Calculation Table 3 Excited-state spectroscopic constants of trans -propenal (CH2 CHCOH).
Constants
𝑣
=
1
𝑣
=
2
𝑣
=
3
This work Ref. [3 ] This work Ref. [3 ] This work Ref. [3 ]
𝐴
(MHz.)45782.822
±
3.231 44727.881
±
3.873 43420.393
±
5.888
𝐵
(MHz.)4666.210
±
0.004 4666.19
±
02 4672.056
±
0.005 4672.10
±
0.02 4678.661
±
0.006 4678.69
±
0.02
𝐶
(MHz.)4259.668
±
0.005 4259.66
±
0.02 4273.558
±
0.006 4273.56
±
0.02 4290.297
±
0.007 4290.29
±
0.02
𝐷
𝐽
(kHz)1.078
±
0.012 1.280
±
0.017 1.168
±
0.026
𝐷
𝐽
𝐾
(kHz)−8.735
±
0.075 −46.831
±
0.112 −28.714
±
0.631
𝜎
𝑓
0.077 0.085 0.075
𝜅
𝑔
−0.9804 −0.9803 −0.9802
Δ
ℎ
−0.702 −1.212 −1.861
𝑁
𝑖
43 28 20
f Standard deviation of the overall fit.
g Asymmetry parameter.
h Inertia defect
Δ
=
𝐼
𝑐
−
𝐼
𝑏
−
𝐼
𝑎
.
i Number of transitions used in the fit.
