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

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
a

The empirical band constants from ref (3).

b

The values predicted taking into account the nonadiabatic effects; the zero-point energy is 738.72 cm–1.

c

A difference between the calculated and experimental values.