title: Atmospheric implications for formation of clusters of ammonium and 1-10 water molecules.
abstract: A mixed molecular dynamics/quantum mechanics model has been applied to the ammonium/water clustering system. The use of the high level MP2 calculation method and correlated basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, lends confidence in the accuracy of the extrapolated energies. These calculations provide electronic and free energies for the formation of clusters of ammonium and 1-10 water molecules at two different temperatures. Structures and thermodynamic values are in good agreement with previous experimental and theoretical results. The estimated concentration of these clusters in the troposphere was calculated using atmospheric amounts of ammonium and water. Results show the favorability of forming these clusters and implications for ion-induced nucleation in the atmosphere.
authors.affiliation: Dean's Office and Department of Chemistry & Physics, College of Science and Technology, Armstrong Atlantic State University, 11935 Abercorn Street, Savannah, Georgia 31419, USA.
authors.forename: Thomas E
authors.initials: TE
authors.lastname: Morrell
authors.forename: George C
authors.initials: GC
authors.lastname: Shields
mesh_terms: D001272:Atmosphere / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D000644:Quaternary Ammonium Compounds; D014867:Water