Semiclassical Treatment of High-Lying Electronic States of H$_2^+$

Abstract

This work reports quantum mechanical and semiclassical WKB calculations for energies and wave functions of high-lying $^2\Sigma$ states of H$_2^+$ in atomic units. The high-lying states presented lie in an unexplored regime, corresponding asymptotically to H $(n\leq 145)$ plus a proton, with $R\leq 120,000$ $a_0$. We compare quantum mechanical energies, spectroscopic constants, dipole matrix elements, and phases with semiclassical results and demonstrate a good level of agreement. The quantum mechanical phases are determined by using Milne's phase-amplitude procedure. Our semiclassical energies for low-lying states are compared with those published previously in the literature.