Investigating the electronic properties and structural features of MgH and of MgH$^{-}$ anions

TL;DR

This study uses advanced quantum computational methods to analyze the properties of MgH and MgH$^{-}$, providing more reliable data on electron affinity, excitation factors, and potential for photodetachment experiments.

Contribution

It offers detailed ab initio calculations of MgH and MgH$^{-}$ properties, improving accuracy of electron affinity and excitation data for experimental applications.

Findings

Electron affinity aligns with previous experiments with reduced error margin.

Zero-point-energy corrections significantly affect molecular property calculations.

Feasibility of using MgH$^{-}$ in photodetachment experiments is supported.

Abstract

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 higher reliability specific molecular features like the gas-phase electron affinity (EA) , the Frank-Condon (FC) 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 EA value is in agreement with an existing early experiment and further places on it a smaller error bar than that given before. Accurate zero-point-energy (ZPE) corrections are also included in our calculations and their effects discussed.