Review
doi: 10.1016/j.saa.2010.08.024.
Epub 2010 Aug 14.
Vibrational spectroscopy: can density functional theory cope with highly electronegative atoms?
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- PMID: 20851042
- DOI: 10.1016/j.saa.2010.08.024
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Review
Vibrational spectroscopy: can density functional theory cope with highly electronegative atoms?
Spectrochim Acta A Mol Biomol Spectrosc.
2010 Dec.
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.
Copyright © 2010 Elsevier B.V. All rights reserved.
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