Interpretation of vibrational IR spectrum of uracil using anharmonic calculation of frequencies and intensities in second-order perturbation theory

Ten G, N.; Nechaev, V.V.; Krasnoshchekov, S.V.

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

Авторы: Ten G.N., Nechaev V.V., Krasnoshchekov S.V.
Журнал: Optics and Spectroscopy (English translation of Optika i Spektroskopiya)
Том: 108
Номер: 1
Год издания: 2010
Издательство: Optical Society of America
Местоположение издательства: United States
Первая страница: 37
Последняя страница: 44
DOI: 10.1134/S0030400X10010078
Аннотация: The anharmonic frequencies of fundamental vibrations, overtones, and combination vibrations, as well as the intensities of absorption bands in the IR spectrum of uracil, are calculated. The anharmonic quartic force field and the third-order dipole moment surface calculated by the DFT quantum-mechanical method (B3LYP/6-31+G(d,p)) are taken as the initial parameters. The anharmonic frequencies and intensities of vibrations are determined using the second-order perturbation theory in the form of contact transformations. Multiple Fermi resonances and polyads are determined by the diagonalization of a small interaction matrix of vibrations of different types (fundamental, combination, and overtone frequencies). The total experimental IR spectrum of matrix-isolated uracil is interpreted. It is shown that the used method of calculating anharmonic frequencies and intensities can form a basis for anharmonic calculations of vibrations of moderate molecules.
Добавил в систему: Краснощеков Сергей Вадимович

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Interpretation of vibrational IR spectrum of uracil using anharmonic calculation of frequencies and intensities in second-order perturbation theoryстатья

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