Theoretical studies of molecular ions: BeHminus;

摘要

In this paper we present the results of our theoretical work on BeHminus;in which we have used the equationsminus;ofminus;motion method to obtain the1Sgr;+rarr;2Sgr;+vertical ionization energies of BeHminus;at several internuclear distances. Calculated potential energy curves, equilibrium internuclear distances, and spectroscopic constants are presented for BeHminus;and BeH. From the ion and neutral potential energy curves we are able to calculate a thermodynamic ionization energy and a dissociation energy for BeHminus;as well. We also report an interesting correlation between our equationsminus;ofminus;motion results and the Koopmansrsquo; theorem estimate of ionization energies. The effects of basis set optimization on our BeHminus;calculations are discussed.