Deactivation pathways in collisions of Kr with CO2(001)

We present the results of a quantal close coupling calculation of the deactivation of CO₂(001) by Kr in a collinear model. It is found that for relative translational energies less than 0.4 eV linearly constrained CO₂(001) can be described as existing in quasi-equilibrium with CO₂(200) since all other VV and VT processes have negligible probability compared to the process Kr + CO₂(001) → Kr + CO₂(200). This transition has an energy defect of only 313.1 cm^?1 and probably accounts for its relative efficiency. This study represents the first accurate quantal calculation of inelastic scattering of an atom with a triatomic described by a realistic potential.