THEORETICAL-STUDY OF THE STRUCTURE AND VIBRATIONAL-SPECTRA OF THE (H2O)2...HF AND H2O...(HF)2 MOLECULAR-COMPLEXES

被引：9

作者：

ROVIRA, C ^{[1
]}

CONSTANS, P ^{[1
]}

WHANGBO, MH ^{[1
]}

NOVOA, JJ ^{[1
]}

机构：

[1] N CAROLINA STATE UNIV,DEPT CHEM,RALEIGH,NC 27695

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 52卷 / 01期

关键词：

D O I：

10.1002/qua.560520118

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using the Hartree-Fock and MP2 methods with bases of up to 6-31++G(2d, 2p) quality, the optimum geometry of the 1:2 and 2:1 (H2O)n ... (HF)m complexes of water and hydrogen fluoride is searched in a systematic way. Two minimum-energy conformations are found for the 1:2 complex connected through a low-energy transition state. For the 2:1 complex, only one minimum-energy structure is obtained. The analysis of the geometries of the minima and their vibrational frequencies shows that none of them can be used to explain the existence of the H ... F-H reverse complex detected experimentally. (C) 1994 John Wiley & Sons, Inc.

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页码：177 / 189

页数：13

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