Ab initio configuration interaction study of the low-lying electronic states of MgH

Abstract

Ab initio configuration interaction calculations have been performed on the X2Σ+, 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. © 1978 American Institute of Physics.