Dissociation energies and potential energy functions for the ground X 1Σ+ and "avoided-crossing" A 1Σ+ states of NaH
Abstract
A direct-potential-fit analysis of all accessible data for the A 1Σ+ - X 1Σ+ system of NaH and NaD is used to determine analytic potential energy functions incorporating the correct theoretically predicted long-range behaviour. These potentials represent all of the data (on average) within the experimental uncertainties and yield an improved estimate for the ground-state NaH well depth of 𝔇e = 15797.4 (±4.3) cm-1, which is ∼20 cm-1 smaller than the best previous estimate. The present analysis also yields the first empirical determination of centrifugal (non-adiabatic) and potential-energy (adiabatic) Born-Oppenheimer breakdown correction functions for this system, with the latter showing that the A-state electronic isotope shift is -1.1(±0.6) cm-1 going from NaH to NaD.
- Publication:
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Journal of Chemical Physics
- Pub Date:
- January 2015
- DOI:
- Bibcode:
- 2015JChPh.142d4305W