Anderson, K E; Siepmann , J I; McMurry, P H; VandeVondele, J (2008). Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters. Journal of the American Chemical Society, 130(43):14144-14147.
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Sulfuric acid and water clusters are important for new particle formation in the atmosphere. Recent experimental studies demonstrate that critical clusters in diverse atmospheric environments contain two acid molecules and may also include additional N-containing molecules (i.e., a base). We use first-principles molecular dynamics simulations to show that the presence of two sulfuric acid molecules in (H2SO4)(m)center dot base center dot(H2O)(6) clusters is always sufficient to form a double ion, whereas a single acid molecule, even in the presence of a base, is not.
|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Institute of Physical Chemistry|
|Deposited On:||05 Jan 2009 13:54|
|Last Modified:||28 Nov 2013 02:39|
|Publisher:||American Chemical Society|
|Citations:||Web of Science®. Times cited: 19|
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