The electronic structure of HeH+2

Abstract

The electronic structure of the HeH: system consists of an intricate mixture of bound and repulsive states. As an initial step in a multidisciplinary study of this electronic structure a careful examination has been made of the effects of correlation on the ground-state potential energy surface. A first treatment of the triatomic excited states is also reported in terms of the vertical excitation spectrum near the equilibrium geometry found for the ground state. The latter treatment concentrates on the valence and first few Rydberg states; a more extensive treatment of the Rydberg states is left to a later article.

Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues

“…The availability of high-quality PESs 135,137 and related variational estimates 55,135 of the rovibrational states of H 2 He + allows the tight determination of the ZPVE of this molecular ion (Table 5). According to ref.…”

Beyond Born–Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH2+

“…Subsequently, Brown and Hayes constructed a PES for the HeH 2 + system for collinear arrangements and was able to find a stable minimum of −0.15 eV for the species relative to the asymptotically well separated H 2 + and He . Hopper confirmed the existence of a potential well of depth −0.27 eV by carrying out multiconfiguration self-consistent field (MCSCF) calculations . Using a semiempirical diatomics-in-molecules (DIM) approach, Kuntz proposed a PES that included noncollinear geometries also .…”