Vibrational spectroscopy: can density functional theory cope with highly electronegative atoms?
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.
Petković
Milena
M
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11 158 Belgrade, Serbia. milena@ffh.bg.ac.rs
D004583:Electrons; D005459:Fluorides / Q000737:chemistry; D006860:Hydrogen Bonding; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013057:Spectrum Analysis / Q000379:methods*; D014732:Vibration
D009584:Nitrogen; D005459:Fluorides; D010100:Oxygen