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• W2075932760 abstract "Raman spectra of the binary system (CH3)2CO (acetone)+(CD3)2CO (acetone-d6) were reinvestigated employing a more precise and sensitive scanning multichannel detection scheme. The I∥ and I⊥ components of the Raman scattered radiation were recorded in the CO stretching region, 1600–1800 cm−1 as well as in the C–D and C–H stretching regions, 2000–2300 and 2800–3100 cm−1, respectively, in different mixtures with the varying mole fractions of the reference system. A careful Raman line shape analysis yielded after fit Δνnc due to Raman non-coincidence effect (NCE) in acetone and acetone-d6 as 4.87±0.01 and 4.49±0.01 cm−1, respectively. The optimized geometries and wavenumbers of the neat acetone molecule and its self-associated structure were calculated using ab initio method at the MP2 level using 6-31++G(d,p) basis set. The influence of self-association and NCE together were examined. A systematic study of Raman line shape analysis led to a hitherto unexplored aspect, the wavenumber shift and linewidth variation of the ν1(C–H) stretching mode of acetone upon isotopic dilution. The linewidth variation with the mole fraction of the reference system shows an excellent agreement with the corresponding linewidths derived from the T2 values obtained by three color fs-CARS study reported earlier." @default.
• W2075932760 created "2016-06-24" @default.
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• W2075932760 date "2003-12-01" @default.
• W2075932760 modified "2023-10-17" @default.
• W2075932760 title "Isotopic dilution, self-association, and Raman non-coincidence in the binary system (CH3)2CO+(CD3)2CO reinvestigated by polarized Raman measurement and ab initio calculations" @default.
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• W2075932760 doi "https://doi.org/10.1016/j.molstruc.2003.07.004" @default.
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