Experimental and theoretical study of absorption spectrum of the (CH3)(2)CO center dot center dot center dot HF complex. Influence of anharmonic interactions on the frequency and intensity of the C=O and H-F stretching bands

V.P. Bulychev, E.A. Svishcheva, K.G. Tokhadze

Результат исследований: Научные публикации в периодических изданияхстатья

9 Цитирования (Scopus)

Аннотация

IR absorption spectra of mixtures (CH3)(2)CO/HF and free (CH3)(2)CO molecules are recorded in the region of 4000-900 cm(-1) with a Bruker IFS-125 HR vacuum Fourier spectrometer at room temperature with a resolution up to 0.02 cm(-1). Spectral characteristics of the 2 nu(C=O) overtone band of free acetone are reliably measured. The nu(1)(HF) and nu(C=O) absorption bands of the (CH3)(2)CO center dot center dot center dot HF complex are obtained by subtracting the absorption bands of free HF and acetone and absorption lines of atmospheric water from the experimental spectrum of mixtures. The experimental data are compared with theoretical results obtained from variational solutions of 1D-4D vibrational Schrodinger equations. The anharmonic potential energy and dipole moment surfaces used in the calculations were computed in the MP2/6-311++G(2d,2p) approximation with corrections for the basis set superposition error. Comparison of the data derived from solutions for different combinations of vibrational degrees o
Язык оригиналаанглийский
Страницы (с-по)679-685
Число страниц7
ЖурналSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Том117
DOI
СостояниеОпубликовано - 2014

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