Table 2
Experimental and theoretical spectroscopic parameters of PGIM isomers.
| Z-PGIM | E-PGIM | ||||
|---|---|---|---|---|---|
| Parameter | Exp. | Ab initio (a) | Exp. | Ab initio (a) | |
| A | /MHz | 54 640.1468(45) | 54 713.513 | 63 099.2207(22) | 63 096.337 |
| B | /MHz | 4862.362758(60) | 4858.512 | 4766.557614(55) | 4764.532 |
| C | /MHz | 4458.249970(55) | 4455.474 | 4425.560983(58) | 4423.690 |
| DJ | /kHz | 2.008283(40) | 2.021 | 1.608429(49) | 1.604 |
| DJK | /kHz | −101.1809(21) | −103.4 | −108.8303(15) | −113.9 |
| DK | /MHz | 4.1783(39) | 4.132 | 6.19213(63) | 6.452 |
| d1 | /kHz | −0.410926(21) | −0.412 | −0.3010587(82) | −0.301 |
| d2 | /kHz | −0.027954(24) | −0.0239 | −0.0188128(25) | −0.0154 |
| HJ | /mHz | 5.5695(83) | 5.688 | 4.035(13) | 3.925 |
| HJK | /Hz | −0.4629(80) | −0.4464 | −0.46703(77) | −0.4788 |
| HKJ | /Hz | −6.733(28) | −7.879 | −3.690(47) | −3.192 |
| HK | /kHz | 3.28(39) | 0.7938 | 1.042(46) | 1.101 |
| h1 | /mHz | 2.1716(70) | 2.189 | 1.5502(23) | 1.486 |
| h2 | /mHz | 0.3385(63) | 0.2721 | 0.2059(11) | 0.165 |
| h3 | /mHz | 0.1202(45) | 0.0733 | 0.06093(23) | 0.0450 |
| LJJK | /μHz | 3.06(38) | – | – | |
| LJK | /mHz | −0.3330(28) | – | −0.3403(98) | – |
| LKKJ | /mHz | – | −2.11(32) | – | |
| χaa | /MHz | −4.0641(61) | −4.1900 | 1.035(39) | 0.9311 |
| χbb − χcc | /MHz | −2.654(15) | −2.7758 | −7.6632(96) | −7.8950 |
| σw | 0.91 | 0.88 | |||
| No. of lines | 531 | 545 | |||
Notes. Numbers in parentheses are 1σ statistical uncertainties in the units of the last quoted digit. (a)Equilibrium constants from extrapolated best structure, zero-point vibrational corrections computed at fc-MP2/aug-cc-pVTZ. Quartic centrifugal distortion constants computed using a composite scheme. Sextic centrifugal distortion constants computed at fc-CCSD(T)/cc-pVTZ. Nuclear quadrupole coupling constants computed at the ae-CCSD(T)/cc-pwCV5Z level. See Appendix A for further explanation.
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