Table 6. Vibrational Fundamental Wavenumbers (ν) and the Effective Ground-State Rotational Constants (B0, All in Inverse Centimeters) for the X2Σ+ State of Various MgH Isotopologues.
| ν |
B0 |
|||||
|---|---|---|---|---|---|---|
| isotopologue | Exp.a | Calc.b | Δc | Exp. | Calc. | Δ |
| Adiabatic | ||||||
| 24MgH | 1431.978 | 1431.76 | –0.22 | 5.73651 | 5.7422 | 0.0057 |
| 24MgD | 1045.844 | 1045.50 | –0.34 | 3.00095 | 3.0019 | 0.0010 |
| 24MgT | 875.481 | 875.15 | –0.33 | 2.08558 | 2.0858 | 0.0002 |
| 25MgH | 1430.871 | 1430.65 | –0.22 | 5.72732 | 5.7330 | 0.0057 |
| 26MgH | 1429.851 | 1429.63 | –0.22 | 5.71888 | 5.7246 | 0.0057 |
| Nonadiabatic | ||||||
| 24MgH | 1431.978 | 1431.28 | –0.69 | 5.73651 | 5.7341 | –0.0024 |
| 24MgD | 1045.844 | 1045.33 | –0.51 | 3.00095 | 2.9997 | –0.0012 |
| 24MgT | 875.481 | 875.05 | –0.43 | 2.08558 | 2.0847 | –0.0008 |
| 25MgH | 1430.871 | 1430.18 | –0.69 | 5.72732 | 5.7249 | –0.0024 |
| 26MgH | 1429.851 | 1429.16 | –0.69 | 5.71888 | 5.7165 | –0.0024 |
a
The experimental spectroscopic constants from ref (4).
b
The values predicted using the adiabatic and nonadiabatic approaches.
c
A difference between the calculated and experimental values.