| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1233382 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2010 | 6 Pages |
Abstract
Vibrational properties of molecules composed solely of highly electronegative atoms are studied by means of density functional methods. Performance of different combinations of exchange and correlation functionals is tested. It is demonstrated that certain functionals can successfully simulate infrared spectra of systems containing only fluorine, oxygen and nitrogen.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Milena PetkoviÄ,