| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379492 | Chemical Physics Letters | 2015 | 5 Pages |
Abstract
- B3LYP+D is sufficient to reproduce MP2 geometries for (CO2)n clusters up to n = 5.
- Structure of (fluoro)methane-(CO2)n is determined by the electrostatic potential.
- Attraction between the C atom of carbon dioxide and the F atoms dominates.
- These interactions red-shift the antisymmetric stretching mode of free CO2.
- Components of the antisymmetric stretching band blue-shift at large sizes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Magnus W.D. Hanson-Heine, Nicholas A. Besley,