Observable quasi-bound states of the H{sub 2} molecule

Characteristic parameters (energetic positions, widths, etc.) of the 23 spectroscopically observed (or potentially observable) quasi-bound energy levels for the ground state H{sub 2} molecule are determined with high accuracy. The recent advances concerning nonadiabatic, relativistic, and quantum el...

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Bibliographic Details
Published in:The Journal of chemical physics 2012-03, Vol.136 (11)
Main Author: Selg, Matti
Format: Article
Language:English
Subjects:
ACCURACY
BOUND STATE
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
ENERGY DEPENDENCE
GROUND STATES
HYDROGEN
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
PHASE SHIFT
QUANTUM ELECTRODYNAMICS
RELATIVISTIC RANGE
WAVE FUNCTIONS
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Summary:Characteristic parameters (energetic positions, widths, etc.) of the 23 spectroscopically observed (or potentially observable) quasi-bound energy levels for the ground state H{sub 2} molecule are determined with high accuracy. The recent advances concerning nonadiabatic, relativistic, and quantum electrodynamical corrections have been taken into consideration. Theoretical approach is based on the careful investigation of the energy dependences of the real stationary scattering-state wave functions (their phase shifts and amplitudes). These energy dependences can be very accurately fitted to simple analytic formulas resulting from the quantum scattering theory. General criteria for the assignment of quasi-bound states are discussed and a new criterion is proposed, which excludes too broad and ambiguous resonances. To implement the proposed approach, a special high-precision computational method was used, which is described in full detail.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3692968