R-matrix implementation giving well-behaved quantum defect matrices of molecular hydrogen
- Department of Physics, Faculty of Sciences of Tunis, University of Tunis El Manar, 2092 Tunis (Tunisia)
- Laboratoire Aime Cotton du CNRS, Universite de Paris-Sud, 91405 Orsay (France)
The ab initio variational R-matrix method is combined with generalized quantum-defect theory to calculate quantum defect matrices for {sup 1}{sigma}{sub u}{sup +} and {sup 1}{pi}{sub u} symmetries of molecular hydrogen. The calculations take account of doubly excited channels and are optimized so as to minimize the dependence of the quantum-defect matrix elements as functions of energy and internuclear distance. The matrices are used to calculate the lowest clamped-nuclei Rydberg potential energy curves as well as doubly excited resonance positions and widths near the first excited state of H{sub 2}{sup +}. The results are in good agreement with previous ab initio results. Owing to their smoothness, the quantum-defect matrices are well suited for rovibronic multichannel quantum-defect applications. This opens up the possibility of a fully ab initio quantitative theoretical description of excited H{sub 2}, including ionization and dissociation.
- OSTI ID:
- 20640485
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 6 Vol. 68; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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