Ab initio nonadiabatic study of the 3pπD 1Πu+ state of H2 and D2

M. Glass-Maujean, H. Schmoranzer, Ch. Jungen, I. Haar, A. Knie, P. Reiss, and A. Ehresmann
Phys. Rev. A 86, 052507 – Published 15 November 2012

Abstract

We present nonadiabatic, fully ab initio, systematic calculations of the 3pπ D 1Πu+ level energies, Λ doublings, and absorption line intensities and widths for H2 and D2 even for those levels that are strongly predissociated. The multichannel quantum defect theory calculations are based on the latest quantum-chemical clamped-nuclei data of Wolniewicz and collaborators [L. Wolniewicz and G. Staszewska, J. Mol. Spectrosc. 220, 45 (2003); G. Staszewska and L. Wolniewicz, J. Mol. Spectrosc. 212, 208 (2002)]. The theoretical values are compared with previously published data [G. D. Dickenson, T. I. Ivanov, M. Roudjane, N. de Oliveira, D. Joyeux, L. Nahon, W.-Ü. L. Tchang-Brillet, M. Glass-Maujean, I. Haar, A. Ehresmann, and W. Ubachs, J. Chem. Phys. 133, 144317 (2010); G. D. Dickenson, T. I. Ivanov, W. Ubachs, M. Roudjane, N. de Oliveira, D. Joyeux, L. Nahon, W.-Ü. L. Tchang-Brillet, M. Glass-Maujean, H. Schmoranzer, A. Knie, S. Kübler, and A. Ehresmann, Mol. Phys. 109, 2693 (2011)] and with absolute line intensity measurements. The overall agreement is very good. The enhanced precision of the calculations leads to additional assignments and to several corrections of previous literature data.

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  • Received 12 July 2012

DOI:https://doi.org/10.1103/PhysRevA.86.052507

©2012 American Physical Society

Authors & Affiliations

M. Glass-Maujean1, H. Schmoranzer2, Ch. Jungen3,4, I. Haar5, A. Knie5, P. Reiss5, and A. Ehresmann5

  • 1Laboratoire de Physique Moléculaire pour l’Atmosphère et l’Astrophysique, UMR 7092 UPMC/CNRS, Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris Cedex 05, France
  • 2Fachbereich Physik, Technische Universität Kaiserslautern, D-67653 Kaiserslautern, Germany
  • 3Laboratoire Aimé Cotton du CNRS, Bâtiment 505,Université de Paris–Sud, F-91405 Orsay, France
  • 4Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
  • 5Institute of Physics and Interdisciplinary Nanostructure Science and Technology, Heinrich-Plett-Strasse 40, Universität Kassel, D-34132 Kassel, Germany

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Vol. 86, Iss. 5 — November 2012

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