Table 1
Molecular constants in the rho-axis system of vinyl acetate obtained from the global fit using program BELGI-Cs.
| Constanta | Unit | Operatorb | Valuec |
|
|
|||
| ARAM | MHz |
|
9076.272 (41) |
| BRAM | MHz |
|
2544.414 (60) |
| CRAM | MHz |
|
1832.239 (42) |
| Dab | MHz | { Ja,Jb } | −1431.559 (96) |
|
kHz | −J4 | 0.2742 (36) |
|
kHz |
|
−0.195 (16) |
|
kHz |
|
11.421 (23) |
|
kHz |
|
0.0834 (18) |
|
kHz |
|
0.4721 (70) |
|
mHz | J6 | 0.0390 (30) |
| V3 | cm-1 | (1/2)(1 − cos3γ) | 152.117 (39) |
| F | cm-1 |
|
5.3881 (10) |
| ρ | unitless | Ja Jγ | 0.0460572 (17) |
| Dac | MHz | { Ja,Jc } (sin3γ) | −24.60 (58) |
| Δab | MHz |
|
−0.520 (11) |
| k2 | MHz |
|
0.3947 (87) |
| k5 | MHz |
|
81.29 (12) |
| F v | MHz | (1 − cos3γ)J2 | −3.505 (48) |
| Gv | MHz |
|
0.0980 (29) |
| c1 | MHz |
|
0.0119 (26) |
| c2 | MHz |
|
−2.894 (99) |
| c4 | kHz |
|
5.08 (22) |
| dab | MHz | (1 − cos3γ) { Ja,Jb } | −13.51 (19) |
| DabJ | kHz | { Ja,Jb } J2 | 0.559 (16) |
Notes.
All constants refer to the rho-axis system; therefore, the inertia tensor is not diagonal and the constants cannot be directly compared to those of the principal axis system.
Ja, Jb, Jc are the components of the overall rotation angular momentum, Jγ is the angular momentum of the internal rotor rotating around the internal rotor axis by an angle γ, and { u,v } is the anti commutator uv + vu. The product of the constant and operator from a given row yields the term actually used in the vibration-rotation-torsion Hamiltonian, except for F, ρ, and A, which occur in the Hamiltonian in the form 
.
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