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 |
Pages range : | 052507 |
Volume number: | 86 |
Issue number: | 86 |
ISSN: | 2469-9926 |
eISSN: | 2469-9934 |
DOI-Link der Erstveröffentlichung: |
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.
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.
