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- W2077804634 abstract "Abstract Based on a comprehensive examination of the infrared and Raman spectra of tetrahydrofuran and its perdeuterated isotopomer, and on reliable ab initio quantum mechanical calculations for the electronic potential, a realistic force field, useful also for vibrational studies of molecules containing the furanose ring, is determined. The complete infrared and Raman spectra of tetrahydrofuran- d 8 are recorded and the spectrum of the normal frequencies is computed at the (SCF + MP2) level with a non-standard 6–31 G ∗ basis. From analysis of the observed spectra and strict consideration of the computed spectrum, all the fundamentals are attributed; the assignment is accomplished in terms of 33 symmetry coordinates. By means of a newly-developed scaling procedure, the force-constant matrix is adapted to fit the spectra both of the normal molecule and of the fully deuterated derivative; the average differences between the observed and the corresponding scaled frequencies are 11.3 and 10.8 cm −1 , respectively." @default.
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- W2077804634 date "1994-12-01" @default.
- W2077804634 modified "2023-09-25" @default.
- W2077804634 title "A scaled force field for tetrahydrofuran and its isotopomers from quantum mechanical calculations and infrared and Raman spectra" @default.
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- W2077804634 doi "https://doi.org/10.1016/0166-1280(94)03793-k" @default.
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