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Pair Potential with Submillikelvin Uncertainties and Nonadiabatic Treatment of the Halo State of the Helium Dimer.

The pair potential for helium is computed with accuracy improved by an order of magnitude relative to the best previous determination. For the well region, its uncertainties are now below 1 millikelvin. The main improvement is due to the use of explicitly correlated wave functions at the nonrelativistic Born-Oppenheimer (BO) level of theory. The diagonal BO and the relativistic corrections are obtained from large full configuration interaction calculations. Nonadiabatic perturbation theory is used to predict the properties of the halo state of the helium dimer. Its binding energy and the average value of the interatomic distance are found to be 138.9(5) neV and 47.13(8) Å. The binding energy agrees with its first experimental determination of 151.9(13.3) neV [Zeller et al., Proc. Natl. Acad. Sci. U.S.A. 113, 14651 (2016)PNASA60027-842410.1073/pnas.1610688113].