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...
Published in: | The Journal of Physical Chemistry A |
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Online Access: | https://hdl.handle.net/20.500.11897/214475 https://doi.org/10.1021/jp9814045 |
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ftpekinguniv:oai:localhost:20.500.11897/214475 2023-05-15T13:30:19+02:00 Theoretical investigation of the reaction of ClONO2 with H2O on water clusters Xu, SC Zhao, XS Zhao, XS (reprint author), Peking Univ, Dept Chem, Beijing 100871, Peoples R China. Peking Univ, Dept Chem, Beijing 100871, Peoples R China. 1999 https://hdl.handle.net/20.500.11897/214475 https://doi.org/10.1021/jp9814045 en eng journal of physical chemistry a JOURNAL OF PHYSICAL CHEMISTRY A.1999,103,(13),2100-2106. 783549 1089-5639 http://hdl.handle.net/20.500.11897/214475 doi:10.1021/jp9814045 WOS:000079611700023 SCI EI NITRIC-ACID TRIHYDRATE STRATOSPHERIC OZONE DEPLETION CHLORINE NITRATE HETEROGENEOUS REACTIONS HYDROGEN-CHLORIDE AB-INITIO ANTARCTIC STRATOSPHERE ICE SURFACE GAS-PHASE HCL Journal 1999 ftpekinguniv https://doi.org/20.500.11897/214475 https://doi.org/10.1021/jp9814045 2021-08-01T08:34:48Z 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 Journal/Newspaper Antarc* Antarctic Peking University Institutional Repository (PKU IR) Antarctic The Journal of Physical Chemistry A 103 13 2100 2106 |
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Peking University Institutional Repository (PKU IR) |
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ftpekinguniv |
language |
English |
topic |
NITRIC-ACID TRIHYDRATE STRATOSPHERIC OZONE DEPLETION CHLORINE NITRATE HETEROGENEOUS REACTIONS HYDROGEN-CHLORIDE AB-INITIO ANTARCTIC STRATOSPHERE ICE SURFACE GAS-PHASE HCL |
spellingShingle |
NITRIC-ACID TRIHYDRATE STRATOSPHERIC OZONE DEPLETION CHLORINE NITRATE HETEROGENEOUS REACTIONS HYDROGEN-CHLORIDE AB-INITIO ANTARCTIC STRATOSPHERE ICE SURFACE GAS-PHASE HCL Xu, SC Zhao, XS Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
topic_facet |
NITRIC-ACID TRIHYDRATE STRATOSPHERIC OZONE DEPLETION CHLORINE NITRATE HETEROGENEOUS REACTIONS HYDROGEN-CHLORIDE AB-INITIO ANTARCTIC STRATOSPHERE ICE SURFACE GAS-PHASE HCL |
description |
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 |
author2 |
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 |
author |
Xu, SC Zhao, XS |
author_facet |
Xu, SC Zhao, XS |
author_sort |
Xu, SC |
title |
Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
title_short |
Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
title_full |
Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
title_fullStr |
Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
title_full_unstemmed |
Theoretical investigation of the reaction of ClONO2 with H2O on water clusters |
title_sort |
theoretical investigation of the reaction of clono2 with h2o on water clusters |
publisher |
journal of physical chemistry a |
publishDate |
1999 |
url |
https://hdl.handle.net/20.500.11897/214475 https://doi.org/10.1021/jp9814045 |
geographic |
Antarctic |
geographic_facet |
Antarctic |
genre |
Antarc* Antarctic |
genre_facet |
Antarc* Antarctic |
op_source |
SCI EI |
op_relation |
JOURNAL OF PHYSICAL CHEMISTRY A.1999,103,(13),2100-2106. 783549 1089-5639 http://hdl.handle.net/20.500.11897/214475 doi:10.1021/jp9814045 WOS:000079611700023 |
op_doi |
https://doi.org/20.500.11897/214475 https://doi.org/10.1021/jp9814045 |
container_title |
The Journal of Physical Chemistry A |
container_volume |
103 |
container_issue |
13 |
container_start_page |
2100 |
op_container_end_page |
2106 |
_version_ |
1766006992492560384 |