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

Abstract

Using a variety of methods phenol water clusters phenol(H₂O)_n, n⩽7, are investigated with a focus on phenol(H₂O)_5,6. A comprehensive search for low-energy isomers is conducted on a polarizable intermolecular 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 IR–UV spectral hole burning (SHB) spectra. The topology of the clusters phenol(H₂O)_5,6 is shown in deviate from the corresponding pure water clusters.