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Issue 22, 2014
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Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

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Abstract

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 α and hyperpolarizability β 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.

Graphical abstract: Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

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Publication details

The article was received on 20 Mar 2014, accepted on 14 Apr 2014 and first published on 15 Apr 2014


Article type: Paper
DOI: 10.1039/C4CP01206B
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 10883-10890
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    Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

    J. Elm, P. Norman, M. Bilde and K. V. Mikkelsen, Phys. Chem. Chem. Phys., 2014, 16, 10883
    DOI: 10.1039/C4CP01206B

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