Precise computation of rovibronic resonances of molecular hydrogen: $EF{}^1{\Sigma }_{\mathrm{g}}^{+}$ inner-well rotational states

Abstract

Selected states of the $EF{}^1{\Sigma }_{\mathrm{g}}^{+}$ electronic manifold of the hydrogen molecule are computed as resonances of the four-body problem. Systematic improvement of the basis representation for the variational treatment is achieved through an energy-tracking optimization procedure. The resulting non-relativistic energy is converged within a few nano Hartree, while the predissociative width is found to be negligible at this level of accuracy. The four-particle non-relativistic energies are appended with relativistic and quantum electrodynamics corrections which close the gap between the experimental observations and earlier theoretical work.

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Cited by in corpus (17)

• Non-adiabatic, Relativistic, and Leading-order QED Corrections for Rovibrational Intervals of ${}^4$He${}_2^{+}$ ($X{}^2{\Sigma }_{\mathrm{u}}^{+}$)
• All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
• Variational Dirac-Coulomb explicitly correlated computations for atoms and molecules
• On the Breit interaction in an explicitly correlated variational Dirac-Coulomb framework
• The Bethe-Salpeter QED wave equation for bound-state computations of atoms and molecules
• Variational versus perturbative relativistic energies for small and light atomic and molecular systems
• Evaluation of the Bethe logarithm: from atom to chemical reaction
• H${}_3^{+}$ as a five-body problem described with explicitly correlated Gaussian basis sets
• Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and molecules
• Vibronic mass computation for the $EF$-$GK$-$H\bar{H}$ ${}^1{\Sigma }_{\text{g}}^{+}$ manifold of molecular hydrogen
• Relativistic two-electron atomic and molecular energies using $LS$ coupling and double groups: role of the triplet contributions to singlet states
• Pre-Born-Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen
• Pre-Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems
• Lower bounds on par with upper bounds for few-electron atomic energies
• Benchmark potential energy curve for collinear H${}_3$
• One-particle operator representation over two-particle basis sets for relativistic QED computations
• Spectroscopic study of the F${}^1{\Sigma }_g^{+}$ outer well state in H${}_2$, HD and D${}_2$