Nonadiabatic Relativistic Correction to the Dissociation Energy of H_{2}, D_{2}, and HD

Phys Rev Lett. 2018 Aug 17;121(7):073001. doi: 10.1103/PhysRevLett.121.073001.

Abstract

The relativistic correction to the dissociation energy of H_{2}, D_{2}, and HD molecules has been accurately calculated without expansion in the small electron-nucleus mass ratio. The obtained results indicate the significance of nonadiabatic effects and resolve the discrepancy of theoretical predictions with recent experimental values for H_{2} and D_{2}. While the theoretical accuracy is now significantly improved and is higher than the experimental one, we observe about 3σ discrepancy for the dissociation energy of HD, which requires further investigation.