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https://dspace.ffh.bg.ac.rs/handle/123456789/575| Title: | Vibrational spectroscopy: can density functional theory cope with highly electronegative atoms? | Authors: | Petković, Milena | Keywords: | Density functional theory;Electronegative atoms;Infrared spectroscopy | Issue Date: | Dec-2010 | Journal: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy | 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. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/575 | ISSN: | 1386-1425 | DOI: | 10.1016/j.saa.2010.08.024 |
| Appears in Collections: | Journal Article |
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