Vladimir A Basiuk
- Basiuk V, Navarro Gonzalez R, Benilan Y, Raulin F. PM3, AM1, MINDO3 semi-empirical IR spectra simulations for some nitriles of interest for Titan's chemistry. Spectrochim Acta A Mol Biomol Spectrosc. 2000;56:1157-65 pubmed..90 can be applied to afford better correspondence between the calculated and experimental wavenumbers. At the same time, none of the methods is able to predict infrared intensities and a spectral intensity pattern. ..
- Basiuk V. Quantum chemical calculations of infrared spectra for the identification of unknown compounds by GC/FTIR/MS in exobiological simulation experiments. Adv Space Res. 2001;27:255-60 pubmed....
- Basiuk V, Navarro Gonzalez R, Benilan Y, Raulin F. PM3, AM1, MNDO and MINDO3 semi-empirical IR spectra simulations for compounds of interest for Titan's chemistry: diazomethane, methyl azide, methyl isocyanide, diacetylene and triacetylene. Spectrochim Acta A Mol Biomol Spectrosc. 2001;57:505-11 pubmed..None of the semi-empirical methods tested is able to predict (even approximately) infrared band intensities, and therefore a spectral intensity pattern...