Journal Article

PreJuSER-61566

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density functional study of carbonic acid clusters

Ballone, P.FZJ* ; Montanari, B.FZJ* ; Jones, G. J.FZJ*

2000
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/860

Abstract: Density functional calculations on carbonic acid 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 similar to 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. (C) 2000 American Institute of Physics. [S0021-9606(00)30615-8].

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Institut für Festkörperforschung (IFF)

Research Program(s):

1. Elektronische Struktur von Festkörpern, Oberflächen und Schichtsystemen (23.20.0)

Appears in the scientific report 2000
Notes: This version is available at the following URL: http://jcp.aip.org

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