Observable quasi-bound states of the H2 molecule

• Published in: The Journal of chemical physics Vol. 136; no. 11; p. 114113
• Main Author: Selg, Matti
• Format: Journal Article
• Language: English
• Published: United States 21.03.2012
• ISSN: 1089-7690
• DOI: 10.1063/1.3692968

Characteristic parameters (energetic positions, widths, etc.) of the 23 spectroscopically observed (or potentially observable) quasi-bound energy levels for the ground state H(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.