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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/52856
Record Status
Checked
Record Id
52856
Title
Density functional study of carbonic acid clusters
Contributors
P Ballone (Institut für Festkörperforschung, Jülich)
,
B Montanari (Institut für Festkörperforschung, Jülich)
,
RO Jones (Institut für Festkörperforschung, Jülich)
Abstract
Density functional calculations on carbonic acid H 2 CO 3 H2CO3 are extended to clusters of up to five such units. The most stable forms are the linear, hydrogen-bonded analogs of the dimer with anti–anti orientation. We calculate structures and vibration frequencies, as well as the energy required to bend and stretch the linear isomers. Linear chains of up to ?20 ?20 units should be favored over ring structures, and they have a tensile strength reminiscent of chains of water molecules. We also discuss planar, nonlinear structures as well as three-dimensional isomers.
Organisation
CCLRC
,
CSE
Keywords
carbonic acid
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem
112, no. 15 (2000).
doi:10.1063/1.481229
2000
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