NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Ab initio study of the chlorine nitrate protonation reaction - Implications for loss of ClONO2 in the stratosphereAb initio quantum mechanical methods, including coupled-cluster theory, are used to determine the equilibrium geometries, dipole moments, and harmonic vibrational frequencies of ClONO2, NO2(+), and four isomers of protonated ClONO2. It was found that, for the equilibrium structures and harmonic frequencies of ClONO2, HOCl, and NO2(+), the highest-level theoretical predictions are consistent with the available experimental information concerning the reactions of ClONO2 and HOCl with HCl on the surface of polar stratospheric clouds (PSCs). The study supports a recent hypothesis that the reaction of ClONO2 on the surface of PSCs is proton catalyzed, although the mechanism is different.
Document ID
19930067963
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Rice, Julia E.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Journal of Physical Chemistry
Volume: 97
Issue: 25
ISSN: 0022-3654
Subject Category
Inorganic And Physical Chemistry
Accession Number
93A51960
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available