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Table 4.
Rotational constants (MHz) and centrifugal distortion constants (quartic and sextic) of f1, f2, f4, and f6, calculated at the MP2/aug-cc-pVTZ level of theory.
| Mol. symbol | Rotational | |||
|---|---|---|---|---|
| Constants MHz | Centrifugal Distortion Constants | |||
| Equilibrium | Ground | Watson S reduction | Watson S reduction | |
| (e) | vibr. state (0) | (Quartic C.D) (MHz) | (Sextic C.D) (Hz) | |
| f1 | Ae = 66 065.944 | A0 = 66 451.858 | DJ = 0.2244D-02 | HJ = 0.8135D-02 |
| Be = 4975.302 | B0 = 4960.931 | DJK = −0.1514D+00 | HK = −0.1037D+05 | |
| Ce = 4626.862 | C0 = 4609.039 | DK = 0.7367D+01 | HJK = −0.4242D+01 | |
| d1 = −0.3998D-03 | HKJ = 0.3339D+03 | |||
| d2 = −0.1865D-04 | h1 = 0.2388D-02 | |||
| h2 = −0.4939D-03 | ||||
| h3 = 0.6246D-04 | ||||
| f2 | Ae = 70 370.745 | A0 = 70 618.886 | DJ = 0.2649D-02 | HJ = 0.1625D-01 |
| Be = 5452.322 | B0 = 5442.073 | DJK = −0.2324D+00 | HK = 0.2362D+04 | |
| Ce = 5060.254 | C0 = 5044.474 | DK = 0.1260D+02 | HJK = −0.3250D+01 | |
| d1 = −0.5427D-03 | HKJ = 0.7969D+02 | |||
| d2 = −0.1788D-04 | h1 = 0.6522D-02 | |||
| h2 = 0.2869D-03 | ||||
| h3 = 0.1899D-03 | ||||
| f4 | Ae = 37 762.157 | A0 = 37 549.257 | DJ = 0.1566D-02 | HJ = 0.1958D-03 |
| Be = 8009.453 | B0 = 7972.604 | DJK = 0.4691D-01 | HK = 0.1319D+01 | |
| Ce = 6607.900 | C0 = 6566.080 | DK = 0.1140D+00 | HJK = −0.1044D+00 | |
| d1 = −0.3225D-03 | HKJ = 0.9713D-03 | |||
| d2 = −0.1481D-03 | h1 = 0.1153D-03 | |||
| h2 = −0.9354D-05 | ||||
| h3 = 0.1361D-03 | ||||
| f6 | Ae = 19 5735.096 | A0 = 19 8611.861 | DJ = 0.7455459772D-03 | HJ = 0.4286D-03 |
| Be = 4459.084 | B0 = 4440.825 | DJK = −0.2202354224D+00 | HK = 0.1127D+06 | |
| Ce = 4359.764 | C0 = 4339.396 | DK = 0.1077551812D+03 | HJK = −0.2744D+00 | |
| d1 = −0.4887376045D-04 | HKJ = −0.3572D+03 | |||
| d2 = −0.1372719909D-05 | h1 = 0.85813D-04 | |||
| h2 = 0.3159D-05 | ||||
| h3 = 0.1759D-05 | ||||
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