Pregled bibliografske jedinice broj: 136066
Vibrational Analysis of Benzaldehyde: Raman Spectra and DFT Calculations
Vibrational Analysis of Benzaldehyde: Raman Spectra and DFT Calculations // XVIII International Conference on Raman Spectroscopy Budapest
Budimpešta, Mađarska, 2002. (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
Vibrational Analysis of Benzaldehyde: Raman Spectra and DFT Calculations
Autori
Meić, Zlatko ; Hrenar, Tomica ; Mitrić, Roland ; Keresztury, Gábor
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
XVIII International Conference on Raman Spectroscopy Budapest
/ - , 2002
Skup
XVIII International Conference on Raman Spectroscopy Budapest
Mjesto i datum
Budimpešta, Mađarska, 25.08.2002. - 30.08.2002
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
benzaldehyde; Raman spectra; DFT
Sažetak
An accurate prediction of vibrational spectra present one of the most demanding tests for potential energy surface, which is also a test for the electronic structure method of the calculation. In this study, two electron correlation functionals, namely B3LYP and B3PW91, were tested by performing calculations of vibrational wavenumbers and vibrational dynamics for benzaldehyde (BA). Two basis sets, i.e. 6-31G* and 6-311+G**, were used. Benzaldehyde is a proper molecule for this kind of testing due to its size and availability of experimental data. Small number of atoms allows one to perform a fast and reliable calculation which than can be compared with the experimental results. Influence of chosen functionals and quality of basis sets on the obtained results will be presented and discussed. Vibrational patterns of some characteristic modes including Raman intensities will be compared with experimental results.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
