Theoretical description of the electronic structure of the alkali hydride cation NaH+.
A theoretical determination of the electronic structure of NaH+ is presented. Potential energy curves and dipole moments have been computed for 48(2)Lambda(+) electronic states (i.e., correlated adiabatically up to Na(6s) + H+) through a model-potential-type method over a wide range of R. Equilibrium distances, transition energies, depths of wells, and/or heights of humps predicted at short and large interatomic separations are reported and compared with available experimental and theoretical values. Variations of the static dipole polarizabilities versus internuclear distance have been determined for the two lowest states.
Magnier
Sylvie
S
I.U.F.M. de Bretagne, 153 rue Saint Malo, CS 54310, F-35042 Rennes Cedex. sylvie.magnier@bretagne.iufm.fr