Open Access
Table B.1.
Rotational and centrifugal distortion constants (quartic and sextic) of isomers f5, f11, and f12 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) | (MHz) | (Hz) | |
| f5 | Ae = 205475.006 | A0 = 219119.177 | DJ = 0.1148D-02 | HJ = 0.3529D-02 |
| Be = 4817.828 | B0 = 4796.640 | DJK=-0.8052D+00 | HK=-0.5485D+07 | |
| Ce = 4707.452 | C0 = 4686.952 | DK = 0.3555D+03 | HJK=-0.1821D+02 | |
| d1=-0.1425D-03 | HKJ = 0.1680D+05 | |||
| d2=-0.2866D-05 | h1 = 0.9264D-03 | |||
| h2=-0.1901D-03 | ||||
| h3 = 0.2614D-04 | ||||
| f8 | Ae = 37035.760 | A0 = 36886.329 | DJ = 0.1958D-02 | HJ=-0.2882D-02 |
| Be = 8080.747 | B0 = 25.403 | DJK = 0.3820D-01 | HK = 0.1569D+02 | |
| Ce = 6633.417 | C0 = 6576.755 | DK = 0.4105D+00 | HJK = 0.2254D-01 | |
| d1=-0.3691D-03 | HKJ = 0.4338 | |||
| d2=-0.1263D-03 | h1=-0.1875D-03 | |||
| h2 = 0.2656D-03 | ||||
| h3 = 0.1199D-03 | ||||
| f9 | Ae = 20014.350 | A0 = 19780.885 | DJ = 0.5827D-02 | HJ = 0.4593D-02 |
| Be = 14758.808 | B0 = 14657.581 | DJK = 0.1921D-01 | HK = 0.3247D+00 | |
| Ce = 8494.711 | C0 = 8409.513 | DK = 0.1759D-01 | HJK=-0.7343D-01 | |
| d1=-0.2647D-02 | HKJ=-0.8457D-01 | |||
| d2=-0.9280D-03 | h1 = 0.2267D-02 | |||
| h2=-0.1405D-02 | ||||
| h3 = 0.15077D-03 | ||||
| f10 | Ae = 69403.509 | A0= 69408.918 | DJ = 0.2131D-02 | HJ = 0.7088D-02 |
| Be = 5035.564 | B0 = 5020.867 | DJK=-0.1430D+00 | HK=-0.1349D+05 | |
| Ce = 4694.924 | C0 = 4675.136 | DK = 0.7912D+01 | HJK=-0.4452D+01 | |
| d1=-0.358D-03 | HKJ = 0.3919D+03 | |||
| d2=-0.1651D-04 | h1 = 0.2041D-02 | |||
| h2=-0.4781D-03 | ||||
| h3 = 5374D-04 | ||||
| f11 | Ae = 61082.233 | A0 = 60925.625 | DJ = 0.2799D-02 | HJ = 0.1143D-01 |
| Be = 5716.789 | B0 = 5697.854 | DJK=-0.1209D+00 | HK = 0.3986D+03 | |
| Ce = 5227.535 | C0 = 5203.043 | DK = 0.5139D+01 | HJK=-0.1287D+01 | |
| d1=-0.5571D-03 | HKJ = 0.1687D+02 | |||
| d2=-0.3261D-04 | h1 = 0.4847D-02 | |||
| h2 = 0.5049D-03 | ||||
| h3 = 0.1488D-03 | ||||
| f12 | Ae = 37045.355 | A0 = 36612.771 | DJ = 0.1369D-02 | HJ=-0.2471D-03 |
| Be = 8029.434 | B0 = 8007.863 | DJK = 0.5881D-01 | HK = 0.3629D+02 | |
| Ce = 6599.105 | C0 = 6555.366 | DK = 0.6062D+00 | HJK = 0.3358D-02 | |
| d1=-0.1760D-03 | HKJ = 0.1903D+01 | |||
| d2=-0.1452D-03 | h1 = 0.4446D-04 | |||
| h2 = 0.2302D-03 | ||||
| h3 = 0.1683D-03 | ||||
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