The open archive for STFC research publications

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
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