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arXiv · 1808.08943

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

T. J. Price·Chris H. Greene
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Abstract

This work reports quantum mechanical and semiclassical WKB calculations for energies and wave functions of high-lying $^2Σ$ 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.

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T. J. Price, Chris H. Greene. 2018-08-27. Semiclassical Treatment of High-Lying Electronic States of H$_2^+$. https://doi.org/10.1021/acs.jpca.8b07878

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