Theoretical investigation of the reaction of ClONO2 with H2O on water clusters

The reaction of ClONO2 with H2O on various water clusters has been investigated via an ab initio calculation at the MP2//HF/6-31G(d) level. The calculations have shown that as more water molecules are involved in the reaction, the barrier height: drops dramatically. The barrier energies of the react...

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Bibliographic Details
Published in:The Journal of Physical Chemistry A
Main Authors: Xu, SC, Zhao, XS
Other Authors: Zhao, XS (reprint author), Peking Univ, Dept Chem, Beijing 100871, Peoples R China., Peking Univ, Dept Chem, Beijing 100871, Peoples R China.
Format: Journal/Newspaper
Language:English
Published: journal of physical chemistry a 1999
Subjects:
NITRIC-ACID TRIHYDRATE
STRATOSPHERIC OZONE DEPLETION
CHLORINE NITRATE
HETEROGENEOUS REACTIONS
HYDROGEN-CHLORIDE
AB-INITIO
ANTARCTIC STRATOSPHERE
ICE SURFACE
GAS-PHASE
HCL
Antarctic
Antarc*
Online Access:https://hdl.handle.net/20.500.11897/214475
https://doi.org/10.1021/jp9814045
Description
Summary:The reaction of ClONO2 with H2O on various water clusters has been investigated via an ab initio calculation at the MP2//HF/6-31G(d) level. The calculations have shown that as more water molecules are involved in the reaction, the barrier height: drops dramatically. The barrier energies of the reaction on the water clusters vary with the extent of hydration. A value as low as 3.2 kcal/mol was observed in the calculation. It is suggested that the ice surface shows catalytic character for the heterogeneous reaction through structure catalysis and hydration. It is shown that our mechanism of ClONO2 hydrolysis on ice surfaces is in a broad sense compatible with the ion-catalyzed mechanism. Chemistry, Physical Physics, Atomic, Molecular & Chemical SCI(E) EI 52 ARTICLE 13 2100-2106 103

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