Articles | Volume 18, issue 23
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
Research article
12 Dec 2018
Research article | 12 Dec 2018

Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS

Theo Kurtén et al.

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Cited articles

Adler, T. B., Knizia, G., and Werner, H. J.: A simple and efficient CCSD(T)-F12 approximation, J. Chem. Phys., 127, 221106, https://doi.org/10.1063/1.2817618, 2007. 
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Bianchi, F., Kurtén, T., Riva, M., Mohr, C.,, Rissanen, M., Roldin, P.; Berndt, T., Crounse, J., Wennberg, P., Mentel, T., Wildt, J., Junninen, H., Jokinen, T., Kulmala, M., Worsnop, D., Thornton, J., Donahue, N. M., Kjaergaard, H. G., and Ehn, M.: Highly oxygenated molecules (HOM) from gas-phase autoxidation of organic peroxy radicals: A key contributor to atmospheric aerosol. Chem. Rev., in review, 2018. 
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We use COSMO-RS to compute saturation vapor pressures for two products of isoprene photo-oxidation and compare the results to measurements. COSMO-RS is an attractive option for calculating properties of molecules, as it is based on quantum mechanics and requires few fitting parameters. However, we show that the default implementation of this method suffers from errors related to both conformational sampling and intramolecular hydrogen bonding. We propose solutions to these problems.
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