화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.8, 2995-3001, 2000
Structures and vibrations of phenol(NH3)(2-4) clusters
Vibronic spectra of PhOH(NH3)(n) clusters with n = 2-4 have been obtained by resonant two-photon ionization, recorded at the mass channels of the fragment ions (NH3)(n)H+. The PhOH(NH3)(2-4) spectra show long progressions of at least one low frequency vibration pointing to different S-0 and S-1 geometries along this coordinate. In addition, the vibronic bands of the n=2 cluster are split into two components. A tunneling motion is discussed, which may be responsible for these splittings. To get more information about the structure of PhOH(NH3)(2) in the electronic ground state, IR-UV double resonance spectroscopy has been applied. Possible geometries for the n = 2-4 clusters are considered based on a comparison between the experimental data and theoretical results from ab initio calculations, performed at the Hartree-Fock and second-order Moller-Plesset perturbation theory level.