Relativistic corrections for the ground electronic state of molecular hydrogen

Abstract

We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new computational approach allowed for the control of the numerical precision which reached about 8 significant digits. More importantly, the updated theoretical energies became discrepant with the known experimental values and we conclude that the yet unknown relativistic recoil corrections might be larger than previously anticipated.

References in corpus (2)

• Complete ${\alpha }^{6}m$ corrections to the ground state of H${}_2$
• Schrödinger equation solved for the hydrogen molecule with unprecedented accuracy

Cited by in corpus (32)

• The full infrared spectrum of molecular hydrogen
• Sub-Doppler frequency metrology in HD for test of fundamental physics
• Toward a determination of the proton-electron mass ratio from the Lamb-dip measurement of HD
• Benchmarking theory with an improved measurement of the ionization and dissociation energies of H${}_2$
• Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory
• Nonadiabatic QED correction to the dissociation energy of the hydrogen molecule
• Dissociation energy of the hydrogen molecule at 10${}^{-9}$ accuracy
• Nonadiabatic relativistic correction in H${}_2$, D${}_2$, and HD
• Quantum control of molecules for fundamental physics
• Nonadiabatic rotational states of the hydrogen molecule
• Calculation of Electric Quadrupole Linestrengths for Diatomic Molecules: Application to the H2, CO, HF and O2 Molecules
• Molecule-specific Uncertainty Quantification in Quantum Chemical Studies
• Precision measurement of the fundamental vibrational frequencies of tritium-bearing hydrogen molecules: T${}_2$, DT, HT
• All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
• Variational Dirac-Coulomb explicitly correlated computations for atoms and molecules
• Effective non-adiabatic Hamiltonians for the quantum nuclear motion over coupled electronic states
• Precise computation of rovibronic resonances of molecular hydrogen: $EF{}^1{\Sigma }_{\mathrm{g}}^{+}$ inner-well rotational states
• Relativistic and QED effects in the fundamental vibration of T${}_2$
• Improved Ionization and Dissociation Energies of the Deuterium Molecule
• On the Breit interaction in an explicitly correlated variational Dirac-Coulomb framework
• Leading-order QED effects in the ground electronic state of molecular hydrogen
• Hyperfine components of all rovibrational quadrupole transitions in the H${}_2$ and D${}_2$ molecules
• High accuracy calculations of the rotation-vibration spectrum of H${}_3^{+}$
• Variational versus perturbative relativistic energies for small and light atomic and molecular systems
• Born-Oppenheimer potentials for $\Pi$, $\Delta$, and $\Phi$ states of the hydrogen molecule
• Fine and hyperfine splitting of the low-lying states of ${}^9$Be
• Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians
• Pre-Born-Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen
• A Study of New Physics Searches with Tritium and Similar Molecules
• Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
• Integrals for lower bounds to the exact energy
• Rovibrational computations for He${}_2^{+}$ X ${\Sigma }_{\mathrm{u}}^{+}$ including non-adiabatic, relativistic and QED corrections