Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1249696 | Vibrational Spectroscopy | 2010 | 9 Pages |
Abstract
Infrared spectra of β-oxalic acid and its deuterated derivative have been measured. Experimental geometry and frequencies are compared with the results of DFT and ab initio calculations performed at the B3LYP/6-31++G**, B3LYP/cc-pVTZ, B3PW91/6-31++G**, B3PW91/cc-pVTZ and MP2/6-31++G** levels. The calculated geometries and frequencies agree well with the experimental data.
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Authors
Marek Boczar, RafaÅ Kurczab, Marek J. Wójcik,