Elsevier

Chemical Physics

Volume 121, Issue 1, 15 March 1988, Pages 41-53
Chemical Physics

Accurate potential energy curves for the X 1Σ+ and A1Σ+ states of NaH

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Abstract

A reanalysis of the spectroscopic data for the ground and excited states of NaH yields improved spectroscopic constants (Dunham coefficients) which are used to compute new PMO-RKR-van der Waals potentials. The vibrational wavefunctions appropriate to the potential were used to obtain the eigenvalues Eν, the rotational constant Bν and the centrifugal distortion terms Dν, Hν and Lν. They are in agreement with the experimental results within the accuracy of the measurements, as would be expected. Probability density distributions and Franck-Condon factors are calculated for the A1Σ+ ⇌ X 1Σ+ band system of NaH. It is found that the probability distribution functions for the A1Σ+ state show little asymmetry (as in harmonic oscillator) rather than the typical asymmetry favoring larger distances.

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