Semiclassical Treatment of High-Lying Electronic States of H2 +

T. J. Price, Chris H. Greene

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We report quantum-mechanical and semiclassical WKB calculations for energies and wave functions of high-lying 2σ states of H2 + 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 000a0. 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.

Original languageEnglish (US)
Pages (from-to)8565-8575
Number of pages11
JournalJournal of Physical Chemistry A
Volume122
Issue number43
DOIs
StatePublished - Nov 1 2018

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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