Size‐selected vibrational spectra of phenol‐(H2O)n (n=1–4) clusters observed by IR–UV double resonance and stimulated Raman‐UV double resonance spectroscopies

摘要: OH and CH stretching vibrations of bare phenol, phenol‐(H2O)n clusters (n=1–4), partially deuterated in the S0 state were observed by using IR–UV double resonance stimulated Raman‐UV spectroscopies. Characteristic spectral features phenol as well H2O sites observed, which are directly related to their structures. The cluster structures investigated comparing spectra with calculated ones obtained ab initio molecular orbital calculation (self‐consistent field) SCF 6‐31G 6‐31G* basis sets given Watanabe Iwata. It was found that for n≥2, isomer ring form hydrogen‐bonded structure is most stable simulated IR based on showed good agreements ones. For a particular cluster, assigned an n=4 anomalous spectrum observed. Two forms proposed respect water moiety: (1) ‘‘ice’’ (2) ‘‘ion‐pair’’ structure. relative absorption cross sections each bands also n=1 4. section phenolic vibration increases factor 6 compared it further size.