Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n

Publication: Research - peer-reviewJournal article – Annual report year: 2011

Documents

DOI

View graph of relations

An ab initio study of gaseous clusters of O-2(-) and O-3(-) with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational methods and existing experimental data. We find that anionic O-2(-)(H2O)n and O-3(-)(H2O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H2O is due to normal hydrogen bonding. Although clustering up to 12 H2O, we find that the O-2 and O-3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O-2(-) and O-3(-) speicies are thus accessible for further reactions. We consider the distributions of cluster sizes as function of altitude before finally, the thermodynamics of a few relevant cluster reactions are considered.
Original languageEnglish
JournalAtmospheric Chemistry and Physics
Publication date2011
Volume11
Issue14
Pages7133-7142
ISSN1680-7316
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 15
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

Download statistics

No data available

ID: 6225915