Please use this identifier to cite or link to this item:
https://dspace.ffh.bg.ac.rs/handle/123456789/575| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petković, Milena | en_US |
| dc.date.accessioned | 2022-12-15T16:13:51Z | - |
| dc.date.available | 2022-12-15T16:13:51Z | - |
| dc.date.issued | 2010-12 | - |
| dc.identifier.issn | 1386-1425 | en |
| dc.identifier.uri | https://dspace.ffh.bg.ac.rs/handle/123456789/575 | - |
| dc.description.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. | en |
| dc.language.iso | en | en |
| dc.relation.ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy | en |
| dc.subject | Density functional theory | en |
| dc.subject | Electronegative atoms | en |
| dc.subject | Infrared spectroscopy | en |
| dc.subject.mesh | Electrons | en |
| dc.subject.mesh | Spectrum Analysis | en |
| dc.subject.mesh | Vibration | en |
| dc.title | Vibrational spectroscopy: can density functional theory cope with highly electronegative atoms? | en_US |
| dc.type | Review | en_US |
| dc.identifier.doi | 10.1016/j.saa.2010.08.024 | - |
| dc.identifier.pmid | 20851042 | - |
| dc.identifier.scopus | 2-s2.0-78049530644 | - |
| dc.identifier.url | https://api.elsevier.com/content/abstract/scopus_id/78049530644 | - |
| dc.relation.firstpage | 942 | en |
| dc.relation.lastpage | 947 | en |
| dc.relation.issue | 5 | en |
| dc.relation.volume | 77 | en |
| item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
| item.cerifentitytype | Publications | - |
| item.fulltext | No Fulltext | - |
| item.grantfulltext | none | - |
| item.languageiso639-1 | en | - |
| item.openairetype | Review | - |
| crisitem.author.orcid | 0000-0001-6180-1854 | - |
| Appears in Collections: | Journal Article | |
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