Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577945 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
Linear hydrogen-bonded complexes of carbon dioxide with the rare-gas compounds HArF and HKrF were found to be stable at the MP2/6-311++G(2d,2p) level of theory. The FArHâ¯OCO and FKrHâ¯OCO complexes have zero-point energy corrected binding energies of 13 and 8 kJ molâ1, respectively. Large blue shifts of the Rg-H harmonic stretching frequency and red shifts of the F-Rg stretch were obtained for both complexes. The electron density rearrangement on complexation was also examined. A perturbation theory model of frequency shifts was found to be in good agreement with the ab initio results.
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Authors
Sean A.C. McDowell,