STRUCTURE AND VIBRATIONS OF PHENOL(H2O)(2)

Citation
M. Gerhards et K. Kleinermanns, STRUCTURE AND VIBRATIONS OF PHENOL(H2O)(2), The Journal of chemical physics, 103(17), 1995, pp. 7392-7400
Citations number
37
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
103
Issue
17
Year of publication
1995
Pages
7392 - 7400
Database
ISI
SICI code
0021-9606(1995)103:17<7392:SAVOP>2.0.ZU;2-X
Abstract
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.