Integrals for relativistic nonadiabatic energies of H_2 in exponential basis
arxiv(2024)
Abstract
Accurate predictions for hydrogen molecular levels require the treatment of
electrons and nuclei on an equal footing. While nonrelativistic theory has been
effectively formulated this way, calculation of relativistic and quantum
electrodynamic effects using an exponential basis with explicit correlations
that ensure well-controlled numerical precision is much more challenging. In
this work, we derive a complete set of integrals for the relativistic
correction and demonstrate their application to several of the lowest
rovibrational levels. Together with similar advancements for quantum
electrodynamic corrections, this will improve the accuracy beyond 10^-9 and
hopefully explain discrepancies with recent experimental values.
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