Anharmonic resonances in the vibrational spectra of pyrazine |
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Authors: | Email author" target="_blank">K?V?BerezinEmail author V?V?Nechaev P?M?él’kin |
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Institution: | (1) N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Str., Saratov, 410026, Russia |
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Abstract: | The quartic force field of pyrazine has been calculated in the B3LYP/6-31G(d) hybrid density-functional approximation. Based on the results of this calculation, the total IR (250–3800 cm–1) and Raman (400–3200 cm–1) spectra of pyrazine have been interpreted with consideration for the Fermi and Darling-Dennison resonances and their spectral manifestations. A precision method is proposed for anharmonic analysis of the vibrational states of polyatomic molecules on the basis of consideration of their theoretical anharmonicity constants in combination with the corresponding experimental frequencies. The method of linear scaling of frequencies has been theoretically substantiated.__________Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 1, pp. 13–22, January–February, 2005. |
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Keywords: | pyrazine anharmonicity of normal vibrations Fermi and Darling-Dennison resonances IR and Raman spectra method of scaling of frequencies |
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