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• W2093377544 abstract "Abstract An ab initio force field for p-cresol has been deduced from calculations based on density functional theory. A careful scaling of the internal force constants using correct vibrational assignments is shown to predict quite accurately the experimental vibrational frequencies and the potential energy distribution for p-cresol and all its deuterated analogs. Using this vibrational analysis, an attempt was made to predict the resonance Raman intensities for totally symmetric modes using the A-term part of the scattering tensor." @default.
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• W2093377544 date "1995-11-01" @default.
• W2093377544 modified "2023-09-27" @default.
• W2093377544 title "A density functional theory derived force field for p-cresol. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy" @default.
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• W2093377544 doi "https://doi.org/10.1016/0166-1280(95)90651-7" @default.
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