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In this work, the time-dependent density functional theory (TD-DFT) method was used to study the electronic excited-state dynamics of the hydrogen-bonded p-Cresol–NH3–H2O complex. The intermolecular hydrogen bonds O1–H1···N and C–O1···H2 were demonstrated by the optimized geometric structure of the hydrogen-bonded p-Cresol–NH3–H2O complex. The infrared spectra (IR spectra) of the hydrogen-bonded p...
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