Quantum-mechanical calculation of the frequencies of the normal vibrations and intensities of the IR and Raman bands of pyridine N-oxide |
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Authors: | K V Berezin |
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Institution: | (1) Chernyshevsky State University, Saratov, 410026, Russia |
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Abstract: | The frequencies of the normal vibrations and the intensities of the bands in the IR and Raman spectra of pyridine N-oxide and three of its isotopomers are calculated with the density functional theory by using the Becke exchange and Lee-Yang-Parr correlation functionals with the 6?311+G(d, p) basis set. The scaling of the force constants in independent natural coordinates is performed. The force field of pyridine N-oxide in independent symmetry coordinates is obtained. A new assignment of the frequencies of some vibrations in the isotopomers is proposed. On the basis of the calculated frequencies and intensities, the vibrational IR and Raman spectra of pyridine N-oxide are modeled. |
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