Theoretical Electronic Transition Probabilities in Diatomic Molecules. III BeH and MgH (A 2Π–X 2Σ+) Systems

Abstract

Electronic dipole‐momentum and dipole‐length transition moment curves obtained from the multiconfiguration (MC) wavefunctions of Chan and Davidson are presented for the BeH and MgH ${\mathrm{(A}}^2{\mathrm{\Pi –X}}^2{\Sigma }^{+})$ systems. They are used to discuss the correlation correction to the Hartree–Fock (HF) curves previously reported. The MC transition moments and vibrational wavefunctions derived from both the theoretical MC and “experimental” RKR potential‐energy curves for the $A^2\Pi$ and $X^2{\Sigma }^{+}$ states are used to calculate band oscillator strengths. A table of band wavelengths and semitheoretical transition probabilities is presented for each system and the predicted band spectrum is briefly discussed.