Ab initio and long-range investigation of the Ω(+/-) states of NaK dissociating adiabatically up to Na(3s 2S1/2) + K(3d 2D3/2)

A theoretical investigation of the electronic structure of the NaK molecule including spin-orbit effects has been performed for the 34 Omega((+/-)) states dissociating adiabatically into the limits up to Na(3s(2)S(1/2)) + K(3d(2)D(3/2)) from both an ab initio approach and a long-range model. Equilibrium distances, transition energies, harmonic frequencies as well as depths of wells and heights of humps are reported for all the states. Formulas for calculating the long-range energies for all the 0(+/-), 1, 2, and 3 states under investigation are also displayed. They are expressed in terms of the C-n (n = 6,8, ...) long-range coefficients and exchange integrals for the (2S+1)Lambda((+)) parent states, available from literature. As present data could help experimentalists we make available extensive tables of energy values versus internuclear distances in our database at the web address: http://www-lasim.univ-lyon1.fr/spip.php?rubrique99. (C) 2011 American Institute of Physics. [doi:10.1063/1.3607964]