Наукова електронна бібліотека
періодичних видань НАН України

Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil

Репозиторій DSpace/Manakin

Показати простий запис статті

dc.contributor.author Ivanov, A.Yu.
dc.contributor.author Rubin, Yu.V.
dc.contributor.author Egupov, S.A.
dc.contributor.author Belous, L.F.
dc.contributor.author Karachevtsev, V.A.
dc.date.accessioned 2017-05-30T12:24:03Z
dc.date.available 2017-05-30T12:24:03Z
dc.date.issued 2013
dc.identifier.citation Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil / A.Yu. Ivanov, Yu.V. Rubin, S.A. Egupov, L.F. Belous, V.A. Karachevtsev // Физика низких температур. — 2013. — Т. 39, № 6. — С. 704–711. — Бібліогр.: 43 назв. — англ. uk_UA
dc.identifier.issn 0132-6414
dc.identifier.other PACS: 33.15.–e, 33.20.–t, 33.20.Ea, 82.30.Qt
dc.identifier.uri http://dspace.nbuv.gov.ua/handle/123456789/118473
dc.description.abstract Low-temperature matrix isolation Fourier-transform infrared spectroscopy and quantum-chemical calcula-tions with DFT/B3LYP and MP2 methods were used for investigation of isolated 5-bromouracil (BrU) mole-cules. Only one tautomeric form of BrU was dominated in the low-temperature Ne, Ar, and Kr matrices. It was revealed that population of minor hydroxy-tautomers did not exceed 0.2%. Appearance of additional absorption bands in the region of stretching vibrations CO (about 1710 cm⁻¹) as well as of deformation ones (1297, 1093, 901 cm⁻¹) was explained by Fermi resonance. In Ne matrices the peak intensities of absorption bands assigned to the out-of-plane vibrations of the ring and exocyclic atoms were decreased sharply. For the first time, least square method with the using of polynomial was proposed for the corrective scaling of calculated frequencies of vibrations. It is shown that the correction of calculated frequencies with the polynomial of degree two permits to decrease the root-mean-square discrepancy between the calculated and experimental ones to 4–5 cm⁻¹ in the re-gion of 1500–500 cm⁻¹. The same polynomial may be applied for the correction of spectra of molecules with a similar structure. uk_UA
dc.description.sponsorship The present work was carried out due to the financial support (grant No. 0110U007895) of the National Acade-my of Sciences of Ukraine. The authors thank S.G. Stepa-nian for helpful discussions and R.I. Zubatyuk for his help in organization and carrying out of calculations. Quantum-chemical calculations were performed using computational cluster of B. Verkin Institute for Low Temperature Physics and Engineering of National Academy of Science of Ukraine and computational facilities of joint computational cluster of SSI “Institute for Single Crystals” and Institute for Scintillation Materials of National Academy of Science of Ukraine incorporated into Ukrainian National Grid. uk_UA
dc.language.iso en uk_UA
dc.publisher Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України uk_UA
dc.relation.ispartof Физика низких температур
dc.subject Динамика кристаллической решетки uk_UA
dc.title Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil uk_UA
dc.type Article uk_UA
dc.status published earlier uk_UA

Файли у цій статті

Ця стаття з'являється у наступних колекціях

Показати простий запис статті


Розширений пошук


Мій обліковий запис