Cover Image

Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study

The dissociation dynamics of the RgI2 (Rg=Ar,Kr,Xe) van der Waals complexes have been studied using three‐dimensional quasiclassical trajectories. Specifically, the unimolecular dissociation of RgI2(B  3π) with initial I2 vibrational excitation above the Rg+I+I dissociation limit of the B  3π state...

Full description

Saved in:
Bibliographic Details
Main Author: Ibrahim Ali , Noorbatcha
Format: Article
Language:English
Published: American Institute of Physics (AIP) 1984
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/35140/1/JCP1984_ArI2.pdf
http://irep.iium.edu.my/35140/
http://scitation.aip.org/content/aip/journal/jcp/81/12/10.1063/1.447617
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.iium.irep.35140
record_format dspace
spelling my.iium.irep.351402014-02-21T01:35:07Z http://irep.iium.edu.my/35140/ Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study Ibrahim Ali , Noorbatcha QD Chemistry The dissociation dynamics of the RgI2 (Rg=Ar,Kr,Xe) van der Waals complexes have been studied using three‐dimensional quasiclassical trajectories. Specifically, the unimolecular dissociation of RgI2(B  3π) with initial I2 vibrational excitation above the Rg+I+I dissociation limit of the B  3π state was studied. In addition to complete dissociation to atoms, iodine ‘‘recombination’’ was observed to be a major reaction channel. This result is interpreted as a cage‐like effect due to the inert gas atom, which also carries away a large fraction of the energy when the complex dissociates to form I2. The reaction mechanism leading to the formation of molecular products has been found to involve both direct and long‐lived, complex trajectories. Dissociation of the complex RgI2 is favored by near collinear orientations. The decomposition kinetics of the complex are found to be complex and non‐RRKM in character. A four‐step reaction mechanism involving an explicit intramolecular energy transfer step is proposed to explain the calculated time dependence of the product concentrations. The calculated product vibrational distributions are in qualitative agreement with the experimental results. American Institute of Physics (AIP) 1984-12-15 Article REM application/pdf en http://irep.iium.edu.my/35140/1/JCP1984_ArI2.pdf Ibrahim Ali , Noorbatcha (1984) Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study. Journal of Chemical Physics , 81 (12). 5658-5665. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/81/12/10.1063/1.447617 DOI: 10.1063/1.447617
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
Ibrahim Ali , Noorbatcha
Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
description The dissociation dynamics of the RgI2 (Rg=Ar,Kr,Xe) van der Waals complexes have been studied using three‐dimensional quasiclassical trajectories. Specifically, the unimolecular dissociation of RgI2(B  3π) with initial I2 vibrational excitation above the Rg+I+I dissociation limit of the B  3π state was studied. In addition to complete dissociation to atoms, iodine ‘‘recombination’’ was observed to be a major reaction channel. This result is interpreted as a cage‐like effect due to the inert gas atom, which also carries away a large fraction of the energy when the complex dissociates to form I2. The reaction mechanism leading to the formation of molecular products has been found to involve both direct and long‐lived, complex trajectories. Dissociation of the complex RgI2 is favored by near collinear orientations. The decomposition kinetics of the complex are found to be complex and non‐RRKM in character. A four‐step reaction mechanism involving an explicit intramolecular energy transfer step is proposed to explain the calculated time dependence of the product concentrations. The calculated product vibrational distributions are in qualitative agreement with the experimental results.
format Article
author Ibrahim Ali , Noorbatcha
author_facet Ibrahim Ali , Noorbatcha
author_sort Ibrahim Ali , Noorbatcha
title Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
title_short Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
title_full Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
title_fullStr Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
title_full_unstemmed Cage effect in the dissociation of van der Waals complexes RgI2 (Rg=Ar, Kr, Xe): A quasiclassical trajectory study
title_sort cage effect in the dissociation of van der waals complexes rgi2 (rg=ar, kr, xe): a quasiclassical trajectory study
publisher American Institute of Physics (AIP)
publishDate 1984
url http://irep.iium.edu.my/35140/1/JCP1984_ArI2.pdf
http://irep.iium.edu.my/35140/
http://scitation.aip.org/content/aip/journal/jcp/81/12/10.1063/1.447617
_version_ 1643610742142795776
score 13.211869

Similar Items