Table 3. Adiabatic 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 | 5.7422 | 0.0057 | 3.5431 | 3.560 | 0.017 |
| 1 | 1431.978 | 1431.76 | –0.22 | 5.55529 | 5.5608 | 0.0056 | 3.5569 | 3.573 | 0.016 |
| 2 | 2800.678 | 2800.37 | –0.31 | 5.36751 | 5.3730 | 0.0055 | 3.5928 | 3.616 | 0.023 |
| 3 | 4102.330 | 4102.12 | –0.21 | 5.16973 | 5.1753 | 0.0056 | 3.6753 | 3.704 | 0.029 |
| 4 | 5331.389 | 5331.51 | 0.12 | 4.95654 | 4.9623 | 0.0057 | 3.8273 | 3.868 | 0.041 |
| 5 | 6479.656 | 6480.36 | 0.70 | 4.71964 | 4.7254 | 0.0058 | 4.0954 | 4.161 | 0.066 |
| 6 | 7534.814 | 7536.34 | 1.52 | 4.44431 | 4.4504 | 0.0061 | 4.5742 | 4.694 | 0.120 |
| 7 | 8478.000 | 8480.34 | 2.34 | 4.10720 | 4.1116 | 0.0044 | 5.8007 | 5.710 | –0.091 |
| 8 | 9279.653 | 9282.06 | 2.40 | 3.65877 | 3.6609 | 0.0022 | 7.3349 | 7.800 | 0.465 |
| 9 | 9892.724 | 9893.30 | 0.58 | 3.00781 | 2.9990 | –0.0088 | 13.052 | 12.92 | –0.13 |
| 10 | 10,249.407 | 10,244.46 | –4.95 | 1.96873 | 1.9466 | –0.0221 | 27.642 | 26.55 | –1.10 |
| 11 | 10,352.250 | 10,347.82 | –4.43 | 0.88390 | 0.9103 | 0.0264 | 45.349 | 42.02 | –3.33 |
The empirical band constants from ref (3).
The values calculated using the adiabatic potential energy function; the zero-point energy is 738.96 cm–1.
A difference between the calculated and experimental values.