Gerade-ungerade mixing in the hydrogen molecule

Krzysztof Pachucki and Jacek Komasa
Phys. Rev. A 83, 042510 – Published 19 April 2011

Abstract

In homonuclear molecules, such as H2, the rovibrational levels close to the dissociation threshold do not have definite symmetry with respect to the inversion of electronic variables. This effect—the gerade-ungerade mixing—results from interactions between magnetic moments of electrons and protons. We calculate this mixing on the level of adiabatic approximation and numerically solve the system of nuclear differential equations. It turns out that the corrections to the dissociation energy of rovibrational levels resulting from the mixing are negligible in comparison with the present accuracy of experiments. As a coproduct, an accurate clamped nuclei potential for the b 3Σu+ state has been obtained.

  • Received 1 February 2011

DOI:https://doi.org/10.1103/PhysRevA.83.042510

©2011 American Physical Society

Authors & Affiliations

Krzysztof Pachucki1,* and Jacek Komasa2,†

  • 1Faculty of Physics, University of Warsaw, Hoża 69, PL-00-681 Warsaw, Poland
  • 2Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, PL-60-780 Poznań, Poland

  • *krp@fuw.edu.pl
  • komasa@man.poznan.pl

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Issue

Vol. 83, Iss. 4 — April 2011

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