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Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters
University of Copenhagen, Denmark .
Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
Aarhus University, Denmark .
University of Copenhagen, Denmark .
2014 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, nr 22, s. 10883-10890Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The Rayleigh and hyper Rayleigh scattering properties of the binary (H2SO4)(H2O)(n) and ternary (H2SO4)(NH3)(H2O) n clusters are investigated using a quantum mechanical response theory approach. The molecular Rayleigh scattering intensities are expressed using the dipole polarizability alpha and hyperpolarizability beta tensors. Using density functional theory, we elucidate the effect of cluster morphology on the scattering properties using a combinatorial sampling approach. We find that the Rayleigh scattering intensity depends quadratically on the number of water molecules in the cluster and that a single ammonia molecule is able to induce a high anisotropy, which further increases the scattering intensity. The hyper Rayleigh scattering activities are found to be extremely low. This study presents the first attempt to map the scattering of atmospheric molecular clusters using a bottom-up approach.

sted, utgiver, år, opplag, sider
Royal Society of Chemistry , 2014. Vol. 16, nr 22, s. 10883-10890
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URN: urn:nbn:se:liu:diva-108189DOI: 10.1039/c4cp01206bISI: 000336781500071OAI: oai:DiVA.org:liu-108189DiVA, id: diva2:729515
Tilgjengelig fra: 2014-06-26 Laget: 2014-06-26 Sist oppdatert: 2017-12-05

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