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Non-adiabatic mass correction for excited states of molecular hydrogen: improvement for the outer-well $H\bar{H}\ ^1Σ_\mathrm{g}^+$ term values (1905.05525v2)
Published 14 May 2019 in physics.chem-ph and quant-ph
Abstract: The mass-correction function is evaluated for selected excited states of the hydrogen molecule within a single-state non-adiabatic treatment. Its qualitative features are studied under the avoided crossing of the $EF$ with the $GK$ state and also for the outer well of the $H\bar{H}$ state. For the $H\bar{H}$ state, a negative mass correction is obtained for the vibrational motion near the outer minimum, which accounts for most of the deviation between experiment and earlier theoretical work.