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 the polarization of the classical subsystem (the aerosol particle), the size of the classical subsystem and the size of one-electron basis sets are studied. The interaction energy is divided into van der Waals, electrostatic and polarization contributions. Relevant binding sites for the evaluation of the sticking coefficient are identified. These are classified into three groups according to the strength of the molecule-aerosol particle interaction energy. The identification of binding sites provides relevant information used in the quantum statistical method and thereby knowledge of the magnitude of the sticking coefficients for the different binding sites along with the total rates for the uptake processes between the aerosol particle and the SO2 molecule.

Gross, Allan (författare)
Falsig, Hanne (författare)
Kongsted, JacobLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-jkn (författare)
Osted, Anders (författare)
Mikkelsen, Kurt V (författare)
Christiansen, Ove (författare)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

Av författaren/redakt...: Sloth Madsen, Ma ...; Gross, Allan; Falsig, Hanne; Kongsted, Jacob; Osted, Anders; Mikkelsen, Kurt ...; visa fler...; Christiansen, Ov ...; visa färre...

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