THE POTENTIAL-ENERGY SURFACE OF LI+-CO

A new potential energy surface for the Li+-CO system calculated at the HF/6-311 + G(2df) and MP4SDTQ/6-311 + G (2df ) levels of theory in a rigid rotor approximation is presented. The potential energy surface h as an absolute energy minimum at theta = 0-degrees, and R = 5.3 30 boh r of -0.716 eV. There is also a minimum at theta = 180-degrees and R = 5.344 bohr of -0.475 eV, and a col at theta = 87.2-degrees and R = 4. 709 bohr of 0.100 eV. The potential is expanded into its angular compo nents in a truncated Legendre expansion. The effect of nuclear polariz ation on the bond length of CO is investigated.