Physical Chemistry Chemical Physics · 2016 · 60 citations · 44 references
Natural SciencesChemistryPhysicsMolecular PhysicsQuantum ChemistrySpectroscopyMolecular SpectroscopyMolecular SymmetryMolecular VibrationVibrational SpectroscopyVibrational StructureIsotopic Effects On VibrationsMolecular Vibrational ModesQuantum Nuclear MotionRotational-vibrational SpectroscopyVibrational FrequenciesVibrational Wave Functions
in the temperature range from 13 K up to 250 K. The present study also underscores the importance of considering nuclear quantum effects in predicting the kinetic stability of these isomers at low temperatures.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13