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

被引：19

作者：

Glass-Maujean, M. ^{[1
]}

Schmoranzer, H. ^{[2
]}

Jungen, Ch. ^{[3
,4
]}

Haar, I. ^{[5
]}

Knie, A. ^{[5
]}

Reiss, P. ^{[5
]}

Ehresmann, A. ^{[5
]}

机构：

[1] Univ Paris 06, UMR UPMC CNRS 7092, Lab Phys Mol Atmosphere & Astrophys, F-75252 Paris 05, France

[2] Tech Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany

[3] Univ Paris 11, CNRS, Aime Cotton Lab, F-91405 Orsay, France

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] Univ Kassel, Inst Phys & Interdisciplinary Nanostruct Sci & Te, D-34132 Kassel, Germany

来源：

PHYSICAL REVIEW A | 2012年 / 86卷 / 05期

关键词：

ABSORPTION-SPECTRUM; GROUND-STATE; HYDROGEN; H2; PREDISSOCIATION; IONIZATION; PROBABILITIES; (1)SIGMA(U); ENERGIES; MOLECULE;

D O I：

10.1103/PhysRevA.86.052507

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present nonadiabatic, fully ab initio, systematic calculations of the 3p pi D (1)Pi(+)(u) level energies, Lambda doublings, and absorption line intensities and widths for H-2 and D-2 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, ibid. 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.-U. 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.-U. L. Tchang-Brillet, M. Glass-Maujean, H. Schmoranzer, A. Knie, S. Kubler, 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.

引用

页数：11

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