Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
We present a combined quantum mechanics/molecular mechanics and quantum statistical investigation of the interactions between a Molecule (SO2) and an aerosol particle including rate constants for the uptake process. A coupled cluster/molecular mechanics method including explicit polarization is used along with a quantum statistical method for calculating sticking coefficients. The importance of th