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Keywords:

  • ab initio calculation;
  • spin orbit interaction;
  • spctroscopic constants;
  • potential energy curves;
  • NaRb molecule

Abstract

The potential energy curves of the molecule NaRb have been calculated for the 60 low-lying electronic states in the Ω-representation. Using an ab-initio method the calculation is based on nonempirical pseudo-potential in the interval 3.0aoR ≤ 44.0ao of the internuclear distance. The spin-orbit effects have been taken into account through a semiempirical spin-orbit pseudo-potential added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The spectroscopic constants have been calculated for 42 states and the components of the spin-orbit splitting have been identified for the states (1, 2, 5)3Π and (1, 2)3Δ. The comparison of the present results with those available in literature shows a good agreement, whereas the other results, to the best of our knowledge, are given here for the first time. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009