Theoretical Calculation of the Electronic States With Spin-Orbit Effects of the Molecule NaRb

摘要

The potential energy curves of the molecule NaRb have been calculated for the 60 low-lying electronic states in the Omega-representation. Using an ab-initio method the calculation is based on nonempirical pseudo-potential in the interval 3.0a(o) <= R <= 44.0a(o) 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)(3)Pi and (1, 2)(3)Delta. 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. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 938-947, 2009