Open Access
Table B.2.
Rotational constants and centrifugal distortion constants (quartic and sextic) of f9, f10, f13, and f15 calculated at 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) | (MHz) | (Hz) | |
| f13 | Ae = 78264.838 | A0 = 79079.870 | DJ = 0.2204D-02 | HJ = 0.8936D-02 |
| Be = 5215.237 | B0 = 5197.423 | DJK=-0.2165D+00 | HK=-0.3525D+05 | |
| Ce = 4889.426 | C0 = 4867.666 | DK = 0.1593D+02 | HJK=-0.6089D+01 | |
| d1=-0.4102D-03 | HKJ = 0.7106D+03 | |||
| d2=-0.1899D-04 | h1 = 0.2969D-02 | |||
| h2=-0.5025D-03 | ||||
| h3 = 0.9722D-04 | ||||
| f14 | Ae = 20547.099 | A0 = 20561.253 | DJ = 0.5399734676D-02 | HJ=-0.4136D-03 |
| Be = 14250.760 | B0 = 14127.558 | DJK = 0.1731D-01 | HK = 0.1603D+00 | |
| Ce = 8414.649 | C0 = 8364.275 | DK = 0.2343429385D-01 | HJK=-0.1805D-01 | |
| d1=-0.2259440608D-02 | HKJ = 0.1360D+00 | |||
| d2=-0.7282251831D-03 | h1 = 0.2918D-03 | |||
| h2 = 0.8956D-03 | ||||
| h3 = 0.7189D-03 | ||||
| f15 | Ae = 29873.707 | A0 = 31650.414 | DJ = 0.1991D-01 | HJ=-0.3199D+00 |
| Be = 7040.442 | B0 = 6711.873 | DJK=-0.1543D+00 | HK = 0.3807D+03 | |
| Ce = 5822.971 | C0 = 5590.070 | DK = 0.1016D+01 | HJK = 0.8305D+01 | |
| d1=-0.4854D-02 | HKJ=-0.9515D+02 | |||
| d2=-0.5248D-03 | h1=-0.6936D-01 | |||
| h2 = 0.1634D-01 | ||||
| h3 = 0.3569D-02 | ||||
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