Ab Initio Study of Lower Energy Phenol−Water1 ≤ n ≤ 4 Complexes:  Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer

The lower energy portion of the potential energy surface of the interaction between phenol and four water molecules is thoroughly studied at a variety of computational levels including HF, MP2, and B3LYP in conjunction with 6-31G(d) basis set and MP2/6-31+G(d). The aim of the present work is 2-fold:...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (5), p.731-742
Hauptverfasser:	Kryachko, Eugene S, Nakatsuji, Hiroshi
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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