Existence of hydrogen bonding between the hydroxyl radical and hydrogen peroxide: OH center dot H2O2

Authors
Wang, BS Hou, H Gu, YS
Citation
Bs. Wang et al., Existence of hydrogen bonding between the hydroxyl radical and hydrogen peroxide: OH center dot H2O2, CHEM P LETT, 309(3-4), 1999, pp. 274-278
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
309
Issue
3-4
Year of publication
1999
Pages
274 - 278
Database
ISI
SICI code
0009-2614(19990813)309:3-4<274:EOHBBT>2.0.ZU;2-J
Abstract
The hydrogen bonding between the OH radical and the H2O2 molecule has been studied using ab initio molecular orbital methods. The OH . H2O2 complex ha s a five-membered ring like structure with two distorted hydrogen bonds. Th e vibrational spectrum is reported. The binding energy D-0 of the OH . H2O2 complex is predicted to be similar to 4.1 kcal/mol. (C) 1999 Elsevier Scie nce B.V. All rights reserved.