Multichannel quantum-defect theory of [ital n]=2 and 3 gerade states in H[sub 2]: Rovibronic energy levels

Journal Article · Wed Nov 30 23:00:00 EST 1994 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.50.4618· OSTI ID:6804597

Ross, S C ^[1]; Jungen, C ^[2]

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1. Department of Physics, University of New Brunswick, P.O. Box 4400, Fredericton, New Brunswick, E3B 5A3 (Canada)
2. Laboratoire Aime Cotton du Centre National de Recherche Scientifique, Universite de Paris-Sud, 91405 Orsay (France)

Multichannel quantum-defect theory is applied to the gerade [ital n]=2 and 3 states of H[sub 2]. In the first paper in this series [Phys. Rev. A 49, 4353 (1994)] we obtained the quantum-defect matrix of the strongly interacting [sup 1][Sigma][sub [ital g]][sup +] double-minimum states of H[sub 2] by fitting to the [ital ab] [ital initio] clamped-nuclei electronic energies of Wolniewicz and Dressler. This matrix was used in the second paper [Phys. Rev. A 49, 4364 (1994)] to calculate the [ital N]=0 vibronic energies of the corresponding electronic states. In this paper we calculate the [ital N][ge]0 rovibronic energies of the singlet and triplet gerade [ital n]=2 and 3 states of H[sub 2]. This [ital ab] [ital initio] treatment accounts for both singly and doubly excited channels and reproduces the rovibronic energies with almost the same accuracy as the more traditional coupled-equations approach. Additionally, the experimental singlet-triplet splittings for the [ital f] levels, and the evolution of these splittings with vibrational and rotational quantum numbers, are reproduced very well.

• OSTI ID: 6804597
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 50:6; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
COUPLING
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROGEN
LINE BROADENING
MATRICES
MOLECULES
MULTIPLETS
NONMETALS
ROTATIONAL STATES
TRIPLETS
VIBRATIONAL STATES