R-matrix implementation giving well-behaved quantum defect matrices of molecular hydrogen
Journal Article
·
· Physical Review. A
- 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
Similar Records
Multichannel quantum-defect theory of [ital n]=2 and 3 gerade states in H[sub 2]: Rovibronic energy levels
Variational R-matrix calculations for singly and doubly excited singlet gerade channels in H{sub 2}
Theoretical description of doubly excited states of molecular hydrogen
Journal Article
·
Wed Nov 30 23:00:00 EST 1994
· Physical Review A; (United States)
·
OSTI ID:6804597
Variational R-matrix calculations for singly and doubly excited singlet gerade channels in H{sub 2}
Journal Article
·
Thu Jul 01 00:00:00 EDT 2004
· Physical Review. A
·
OSTI ID:20645763
Theoretical description of doubly excited states of molecular hydrogen
Thesis/Dissertation
·
Sun Dec 31 23:00:00 EST 1989
·
OSTI ID:5190078