Structure and energetics of hydrogen bonded HOx-HNO3 complexes

Authors
Aloisio, S Francisco, JS
Citation
S. Aloisio et Js. Francisco, Structure and energetics of hydrogen bonded HOx-HNO3 complexes, J PHYS CH A, 103(30), 1999, pp. 6049-6053
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
30
Year of publication
1999
Pages
6049 - 6053
Database
ISI
SICI code
1089-5639(19990729)103:30<6049:SAEOHB>2.0.ZU;2-#
Abstract
In this work, we present our results of the study of the HO-HNO3 complex. T his complex is an important intermediate in the three-body reaction of hydr oxyl radical and nitric acid. We have found that this intermediate is bound by 6.0 kcal mol (-1). The structure that we calculated is a six-membered r ing. We also calculated vibrational and rotational frequencies for this com plex. We have also studied a complex between HO2:, and HNO3. This complex i s stronger than the HO-HNO3 intermediate with a binding energy of 9.5 kcal mol(-1).