Pseudopotential molecular-structure calculations for alkali-metal-atom–H2systems

Abstract

Two-center molecular-structure calculations using an l-dependent pseudopotential technique have been performed for alkali-metal-atom–${\mathrm{H}}_2$ systems, and the adiabatic potential energies for the ground states and numerous excited states of these systems have been obtained for the $C_{\infty v}$ and $C_{2v}$ symmetries. The ${\mathrm{H}}_2$ molecule was assumed to lie in its ground state $X^1$ ${\Sigma }_g^{+}$(v=0) and its bond length fixed to the equilibrium value $r_e$=1.4 a.u. The interaction between the valence electron of the alkali-metal atom and ${\mathrm{H}}_2$ is described by a one-center effective interaction which is modeled to reproduce differential elastic-scattering experimental data at low energies. The results are generally in good agreement with available ab initio calculations indicating the reliability and the usefulness of such an approach. The present calculations fill in the lack of information concerning most of these systems.