Inelastic scattering of Li＋ with CO: New ab initio potential energy surface and quantum dynamics

Abstract

The interaction potential between Li＋ and CO has been investigated using quantum dynamical calculations. The ab initio ground electronic potential energy surface has been computed using the aug-cc-pVQZ basis set at MRCI level of accuracy. Quantum dynamics results within the VCC-RIOSA framework have been presented at collision energy Ec.m. = 3.64 eV. The computed differential cross sections (DCS) for the inelastic vibrational excitations have been found to be in qualitative agreement with those obtained in the experiments of Böttner et al. (1976). Other attributes like rotationally-summed state-to-state DCS, and integral cross sections, are also calculated. The rotational excitations are studied using rigid-rotor coupled-states methodology at Ec.m. = 4.23 eV showing excitations up to j′ = 40. Rotational excitations rates at very low collision energy range (Ec.m. = 0–300 cm−1) using rigid-rotor full close-coupling method have also been calculated in view of their astrophysical significance.