Density functional study of the hydrogen bonding:: H2O•HO

被引：59

作者：

Wang, BS ^{[1
]}

Hou, H ^{[1
]}

Gu, YS ^{[1
]}

机构：

[1] Shandong Univ, Sch Chem, Jinan 250100, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 303卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00190-6

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：

Density functional theory was used to study the hydrogen bonding between the water molecule and the hydroxyl radical. The two energetically low-lying minima are 1 ((2)A') and 2 ((2)A"), with hydrogen bonding occurring between the oxygen atom of H2O and the hydrogen atom of the OH radical. Another hydrogen bond (3, (2)A") occurs between one of the hydrogen atoms of H2O and the oxygen atom of OH. The interaction energies for various isomers were calculated at the UB3LYP, UMP2 and CCSD(T) levels. The infrared spectra and the vibrational frequency shifts are also reported. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：96 / 100

页数：5

共 14 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].