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R‐matrix quantum defects of molecular hydrogen
Author(s) -
Telmini M.,
Bezzaouia S.,
Jungen Ch.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20639
Subject(s) - quantum , symmetry (geometry) , matrix (chemical analysis) , quantum mechanics , physics , hydrogen molecule , interpolation (computer graphics) , hydrogen , chemistry , mathematics , classical mechanics , geometry , motion (physics) , chromatography
The “Halfium” model, which combines the variational R‐matrix method with the methods of generalized quantum defect theory in prolate spheroidal coordinates, is illustrated for the 1 Π u symmetry of molecular hydrogen. It is shown how the smooth behavior of the quantum defect matrices thus calculated permits the use of interpolation techniques that yield molecular potential energy curves, resonance positions and widths at minimal computational effort. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005