Ab initio calculation of the electronic structure of the strontium hydride ion (SrH+)

Abstract

The potentials, spectroscopic properties and electric dipole moments of SrH+ are computed for 63 molecular states dissociating up to Sr2++H- using an ab initio approach. The ab initio formalism is based on large basis sets, nonempirical atomic pseudopotential for strontium core, correlation treatment for core valence through the effective core polarization potentials and for valence through full valence configuration interaction. Our theoretical molecular constants match published values very well and a large amount of new results is produced. Unusual potential shapes are found in 1∑+ states often caused by avoided crossing series between them and imprinted by the ionic state Sr2+H-. The high potential energy curves suggest, it is possible to form H- or at least to neutralize H+ in collisions with strontium.