Phosphoric acid - a potentially elusive participant in atmospheric new particle formation

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Elm , J , Myllys , N & Kurten , T 2017 , ' Phosphoric acid - a potentially elusive participant in atmospheric new particle formation ' , Molecular Physics , vol. 115 , no. 17-18 , pp. 2168-2179 . https://doi.org/10.1080/00268976.2016.1262558

Title: Phosphoric acid - a potentially elusive participant in atmospheric new particle formation
Author: Elm, Jonas; Myllys, Nanna; Kurten, Theo
Contributor organization: Department of Physics
Department of Chemistry
Date: 2017
Language: eng
Number of pages: 12
Belongs to series: Molecular Physics
ISSN: 0026-8976
DOI: https://doi.org/10.1080/00268976.2016.1262558
URI: http://hdl.handle.net/10138/271660
Abstract: We investigate the molecular interactions between phosphoric acid and common atmospheric nucleation precursors using computational methods. The equilibrium geometries and vibrational frequencies are obtained using the three DFT functionals M06-2X, PW91 and B97X-D. The single-point energy is corrected using a high-level CCSD(T)-F12a/VDZ-F12 calculation. The molecular interaction between phosphoric acid and sulphuric acid is found to be strong with reaction free energy of similar magnitude as the interaction between dimethylamine and sulphuric acid. The strong hydrogen bonding of phosphoric acid to sulphuric acid indicates that concentrations of as low as 10(2)-10(4) molecules/cm(3) will offer equivalent or higher stability as the sulphuric acid dimer for the formation of atmospheric molecular clusters. We assess and utilise the DLPNO-CCSD(T) method for studying larger clusters involving phosphoric acid and sulphuric acid and find that having a phosphoric acid molecule present in the cluster enhances the further addition of sulphuric acid molecules. [GRAPHICS] .
Subject: Cluster formation
thermochemistry
density functional theory
atmospheric chemistry
AEROSOL NUCLEATION PRECURSORS
AUTOXIDATION PRODUCT C6H8O7
DENSITY-FUNCTIONAL THEORY
OXIDIZED RO2 RADICALS
SULFURIC-ACID
EARTHS ATMOSPHERE
OXALIC-ACID
MOLECULAR CLUSTERS
ALPHA-PINENE
AB-INITIO
114 Physical sciences
116 Chemical sciences
Peer reviewed: Yes
Usage restriction: openAccess
Self-archived version: acceptedVersion


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