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 has an absolute energy minimum at θ=0°, and R=5.330 bohr of −0.716 eV. There is also a minimum at θ=180° and R=5.344 bohr of −0.475 eV, and a col at θ=87.2° and R=4.709 bohr of 0.100 eV. The potential is expanded into its angular components in a truncated Legendre expansion. The effect of nuclear polarization on the bond length of CO is investigated.
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Grice et al. (1993) studied this question.
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