A b i n i t i o configuration interaction study of the low-lying electronic states of MgH

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Abstract
Ab initio configuration interaction calculations have been performed on the X 2Σ+, A 2Π, and B′ 2Σ+ states of MgH. Numerical values for the potential curves have been obtained for 23 internuclear distances between 2.2 and 9.5 a0. Dipole and transition moment functions have also been calculated. Spectroscopic constants obtained from the calculated potential curves are found to be in good agreement with experimental data; the maximum errors in Re, De, Te, and ωe are 0.003 nm, 0.09 eV, 0.05 eV, and 38 cm−1, respectively. The calculated band absorption oscillator strength for the X–A transition of 0.161 is believed to have ±20% accuracy.

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