Table 5. Vibrational Term Values (Gv) and the Effective Rotational (Bv) and Quartic Centrifugal Distortion (Dv) Constants (All in Inverse Centimeters) for the X2Σ+ State of 24MgH.
|
Gv |
Bv |
Dv × 104 |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| v | Exp.a | Calc.b | Δc | Exp. | Calc. | Δ | Exp. | Calc. | Δ |
| 0 | 0.000 | 0.00 | 0.00 | 5.73651 | 5.7341 | –0.0024 | 3.5431 | 3.543 | –0.001 |
| 1 | 1431.978 | 1431.28 | –0.69 | 5.55529 | 5.5530 | –0.0023 | 3.5569 | 3.555 | –0.002 |
| 2 | 2800.678 | 2799.43 | –1.25 | 5.36751 | 5.3655 | –0.0020 | 3.5928 | 3.598 | 0.005 |
| 3 | 4102.330 | 4100.72 | –1.61 | 5.16973 | 5.1681 | –0.0016 | 3.6753 | 3.686 | 0.011 |
| 4 | 5331.389 | 5329.65 | –1.74 | 4.95654 | 4.9554 | –0.0011 | 3.8273 | 3.849 | 0.021 |
| 5 | 6479.656 | 6478.05 | –1.61 | 4.71964 | 4.7190 | –0.0006 | 4.0954 | 4.141 | 0.045 |
| 6 | 7534.814 | 7533.60 | –1.21 | 4.44431 | 4.4446 | 0.0003 | 4.5742 | 4.670 | 0.095 |
| 7 | 8478.000 | 8477.28 | –0.72 | 4.10720 | 4.1068 | –0.0004 | 5.8007 | 5.677 | –0.124 |
| 8 | 9279.653 | 9278.93 | –0.72 | 3.65877 | 3.6579 | –0.0009 | 7.3349 | 7.748 | 0.413 |
| 9 | 9892.724 | 9890.72 | –2.01 | 3.00781 | 2.9997 | –0.0081 | 13.052 | 12.81 | –0.24 |
| 10 | 10,249.407 | 10,243.39 | –6.02 | 1.96873 | 1.9529 | –0.0158 | 27.644 | 26.36 | –1.28 |
| 11 | 10,352.250 | 10,347.78 | –4.47 | 0.88390 | 0.9157 | 0.0318 | 45.349 | 41.68 | –3.67 |
The empirical band constants from ref (3).
The values predicted taking into account the nonadiabatic effects; the zero-point energy is 738.72 cm–1.
A difference between the calculated and experimental values.