Journal of Physical Chemistry A, Vol.122, No.43, 8565-8575, 2018
Semiclassical Treatment of High-Lying Electronic States of H-2(+ )
We report 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 we present lie in an unexplored regime, corresponding asymptotically to H (n <= 146) plus a proton, with R <= 120 000a(0). We compare quantum-mechanical energies, spectroscopic constants, dipole matrix elements, and phases with semiclassical results and demonstrate a high level of agreement. Our quantum-mechanical phases were determined by using Milne's phase-amplitude procedure. We compare our semiclassical energies for low-lying states with those of other researchers.