Table 2
Spectroscopic parameters of Aa n-propanol.
| Parameter | Theory | Experiment | |
|---|---|---|---|
| (MHz) | Ref. K10 | Ref. DS81 | This work |
| A | 26 579 | 26401.671(50) 26401.4395(40) | |
| B | 3784 | 3802.154(11) | 3802.16025(39) |
| C | 3531 | 3549.543(20) | 3549.45427(33) |
| ΔK × 103 | 58.7 | 141.5(47) | 149.31(55) |
| ΔJK × 103 | −2.35 | 9.57(99) | −0.3608(295) |
| ΔJ × 103 | 0.828 | 1.672(73) | 0.99076(48) |
| δκ × 103 | 0.361 | −29.6(69) | −3.250(164) |
| δJ × 103 | 0.0737 | 0.0943(45) | 0.129 324(170) |
| ΦK × 106 | – | – | −153.3(202) |
| ΦKJ × 106 | −117.60(210) | ||
| ΦJK × 106 | – | – | 4.870(202) |
| ΦJ × 106 | – | – | −0.003 90(48) |
| φK × 106 | – | – | 707.1(212) |
| φJK × 106 | – | – | 1.850(44) |
| φJ × 106 | – | – | −0.002675(230) |
| LJK × 109 | −119.9(37) | ||
| LJJK × 109 | – | – | −1.015(39) |
| LJ × 109 χ 109 | −0.002291(152) | ||
| lJ | −0.001 340(85) | ||
| <(i, a)/0 | - | 29(1) | 26.49(38) |
| ρ | – | – | 0.149 24(107) |
| є10 | – | – | −1.2696(127) |
| Number of transitions(a) | 113 | 928 | |
| Number of lines | 73 | 689 | |
| rms/kHz | 195 | 48 | |
| wrms(a) | – | 1.07 | |
Notes. Watson's A reduction Hamiltonian of asymmetric rotors is used with ERHAM. A, B, and C are rotational constants; Δ's, Φ's, and L's are quartic, sextic, and octic centrifugal distortion constants, respectively. The angle <(i, a), the unitless ρ value, and є10 describe splittings due to the internal rotation of the -CH3 group. (a)We remeasured 34 transitions of Dreizler & Scappini (1981) and unweighted 6 Q-branch a-type transitions. In total, we assigned 1255 transitions.
References. K10 (Kisiel et al. 2010); DS81 (Dreizler & Scappini 1981).
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