Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12

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

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Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12. / Bork, Nicolai Christian; Kurtén, T.; Enghoff, Martin Andreas Bødker; Pedersen, Jens Olaf Pepke; Mikkelsen, K. V.; Svensmark, Henrik.

In: Atmospheric Chemistry and Physics Discussions, Vol. 11, No. 14, 2011, p. 13947-13973.

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

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Bork, Nicolai Christian; Kurtén, T.; Enghoff, Martin Andreas Bødker; Pedersen, Jens Olaf Pepke; Mikkelsen, K. V.; Svensmark, Henrik / Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12.

In: Atmospheric Chemistry and Physics Discussions, Vol. 11, No. 14, 2011, p. 13947-13973.

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

Bibtex

@article{c5eaef72d94e4cc9964aaa246fc902d6,
title = "Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12",
publisher = "Copernicus GmbH",
author = "Bork, {Nicolai Christian} and T. Kurtén and Enghoff, {Martin Andreas Bødker} and Pedersen, {Jens Olaf Pepke} and Mikkelsen, {K. V.} and Henrik Svensmark",
year = "2011",
doi = "10.5194/acpd-11-13947-2011",
volume = "11",
number = "14",
pages = "13947--13973",
journal = "Atmospheric Chemistry and Physics Discussions",
issn = "1680-7367",

}

RIS

TY - JOUR

T1 - Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12

A1 - Bork,Nicolai Christian

A1 - Kurtén,T.

A1 - Enghoff,Martin Andreas Bødker

A1 - Pedersen,Jens Olaf Pepke

A1 - Mikkelsen,K. V.

A1 - Svensmark,Henrik

AU - Bork,Nicolai Christian

AU - Kurtén,T.

AU - Enghoff,Martin Andreas Bødker

AU - Pedersen,Jens Olaf Pepke

AU - Mikkelsen,K. V.

AU - Svensmark,Henrik

PB - Copernicus GmbH

PY - 2011

Y1 - 2011

N2 - An ab initio study of gaseous clusters of O2− and O2− 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 O2−(H2O)n and O3−(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 O2 and O3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O2− and O3− speicies are thus accessible for further reactions. Finally, the thermodynamics of a few relevant cluster reactions are considered.

AB - An ab initio study of gaseous clusters of O2− and O2− 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 O2−(H2O)n and O3−(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 O2 and O3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O2− and O3− speicies are thus accessible for further reactions. Finally, the thermodynamics of a few relevant cluster reactions are considered.

U2 - 10.5194/acpd-11-13947-2011

DO - 10.5194/acpd-11-13947-2011

JO - Atmospheric Chemistry and Physics Discussions

JF - Atmospheric Chemistry and Physics Discussions

SN - 1680-7367

IS - 14

VL - 11

SP - 13947

EP - 13973

ER -