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



Publication Details
Authors:
Glass-Maujean, M.; Schmoranzer, H.; Jungen, C.; Haar, I.; Knie, A.; Reiss, P.; Ehresmann, A.
Publication year:
2012
Journal:
Physical Review A
Pages range:
052507
Volume number:
86
Issue number:
86
ISSN:
1050-2947

Abstract
We present nonadiabatic, fully ab initio, systematic calculations of the 3pπD 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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