Investigating the electronic properties and structural features of MgH and of MgH−anions

Abstract

[EN]In the present paper we analyze in detail several properties of the MgH − anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with a higher reliability specific molecular features like the gas-phase electron affinity, the Franck-Condon factors for excitation of the neutral and of its anion to their lower electronic states, and the general feasibility of employing the anion in photodetachment experiments after its confinement in cold ion traps. The calculations suggest that the electron affinity value is in agreement with an existing early experiment and, further, places on it an error bar smaller than that given before. Accurate zero-point-energy corrections are also included in our calculations and their effects discussed.