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. 2024 May 1;128(19):3855–3863. doi: 10.1021/acs.jpca.4c01757

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
a

The empirical band constants from ref (3).

b

The values calculated using the adiabatic potential energy function; the zero-point energy is 738.96 cm–1.

c

A difference between the calculated and experimental values.