Potential energies and cross sections for MgH+

Abstract

Configuration-interaction (CI) potential curves have been calculated for the ten lowest singlet molecular states of MgH+. The X 1, A 1, and B 1 molecular states are calculated to be bound by 1.93, 1.93, and 0.18 eV at equilibrium separations 3.16, 3.84, and 4.41a0, respectively. These potential-well characteristics are in reasonable accord with analyses performed on spectroscopic data. The CI potential curves were employed in a three-channel scattering calculation to estimate H+ + Mg electron-capture cross sections at velocities (0.1-1.4) × 108 cm/sec. Capture with excitation of the ion dominates with H + Mg+ (3p) being the major electron-capture channel at 1 × 108 cm/sec. At higher velocities, a classical-trajectory Monte-Carlo method was used to calculate both the electron-capture and impact-ionization across sections for the H+ + Mg collision pair. The calculated electron-capture cross sections are in reasonable agreement with the recent measurements of Morgan and Eriksen. © 1979 The American Physical Society.