Born-Oppenheimer molecular dynamics of phenol in a water cluster

Born-Oppenheimer molecular dynamics for a phenol molecule in a water cluster is reported. The dynamics of the system illustrates the role played by phenol as an hydrophobic/hydrophylic probe. The HB dynamics related to water-water and phenol-water interactions exhibits some significant differences. The vibrational spectra calculated from the Fourier transform of time correlation functions are compared with experimental information on small phenol-water clusters.