Structure and energetics of n O 7 : Quantum Montephenol ( H 2 O ) n , Carlo calculations and double resonance experiments
نویسندگان
چکیده
Using a variety of methods phenol water clusters n O 7, are investigated with a focus on 2n , A comprehensive search for low-energy isomers is conducted on a polarizable intermolecular 25, 6 . potential energy surface. Zero-point energy contributions are calculated rigorously with the rigid-body quantum Monte Carlo method. The OH stretch vibrational spectra of the isomers are calculated using a local-mode model and compared with experimental isomer-selective IRÈUV spectral hole burning (SHB) spectra. The topology of the clusters is shown in deviate from the corresponding pure water 25, 6 clusters.
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