CALCULATION OF THE POTENTIAL-ENERGY SURFACE OF LI+-N2

A new potential energy surface for the Li+-N2 system is presented at the Hartree-Fock and Moller-Plesset levels of theory. Improvements in the basis set and in the electron correlation are outlined. The potential energy surface has an energy minimum in the linear configuration of 0.522 eV at 4.926 bohr, and a saddle point energy in the perpendicular arrangement of 0.113 eV at 4.615 bohr at the Hartree-Fock level of theory. An increase in the size of the basis sets and the addition of more polarization functions has resulted in improvements in the electric multipole moments and polarization properties of the separated species. Electron correlation does not alter the positions of the stationary points or the energies markedly but it does lower the energy minimum by 0.035 eV. The potential is expanded into its angular components and compared with existing expansions.