Structure and energetics of phenol(H2O)(n), n <= 7: Quantum Monte Carlo calculations and double resonance experiments

Using a variety of methods phenol water clusters phenol(H2O)(n), n less tha n or equal to 7, are investigated with a focus on phenol(H2O)(5, 6). A comp rehensive search for low-energy isomers is conducted on a polarizable inter molecular potential energy surface. Zero-point energy contributions are cal culated rigorously with the rigid-body quantum Monte Carlo method. The OH s tretch vibrational spectra of the isomers are calculated using a local-mode model and compared with experimental isomer-selective IR-UV spectral hole burning (SHB) spectra. The topology of the clusters phenol(H2O)(5, 6) is sh own in deviate from the corresponding pure water clusters.