Extensive ab initio calculations at the Hartree-Fock (HF) level using
different basis sets have been performed in order to obtain the minimu
m energy structure of the phenol(H2O)(2)-cluster. Several hydrogen bon
ding arrangements and a van der Waals structure are discussed. The mos
t stable structure turns out to be cyclic with nonlinear hydrogen bond
s. This structure is similar to the one calculated for the water trime
r. In contrast with the water trimer the average binding energy of a h
ydrogen bond decreases with increasing cluster size of Ph(H2O)(n) (n=1
,2). This is a result of non equal hydrogen bonds. A normal coordinate
analysis has been carried out for the fully optimized minimum energy
structure of phenol (H2O)(2) and its deuterated isotopomer d-phenol(D2
O)(2). The calculated harmonic intramolecular vibrational modes are co
mpared with experimental values and the intermolecular stretching vibr
ations are assigned. (C) 1995 American Institute of Physics.