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Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules

The termolecular reaction between three hydrogen molecules is modelled as occurring between a dimer (H2)2 and a hydrogen molecule. The potential energy for these system is calculated on the basis of London-Eyring-Polanyi-Sato approach by adjusting the Sato parameter to reproduce the ab initio energ...

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Main Author: Ibrahim Ali , Noorbatcha
Format: Article
Language:English
Published: Institut Kimia Malaysia (IKM) 1998
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/34912/1/MJC_1998.pdf
http://irep.iium.edu.my/34912/
http://www.ikm.org.my/index.php?option=com_content&view=article&id=97&Itemid=114
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spelling my.iium.irep.349122014-02-19T08:17:53Z http://irep.iium.edu.my/34912/ Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules Ibrahim Ali , Noorbatcha QD Chemistry The termolecular reaction between three hydrogen molecules is modelled as occurring between a dimer (H2)2 and a hydrogen molecule. The potential energy for these system is calculated on the basis of London-Eyring-Polanyi-Sato approach by adjusting the Sato parameter to reproduce the ab initio energy barrier of 69 kcal/mol for the six centered transition state involving the three hydrogen molecules. The dynamics of this reaction is studied using the quasi-classical trajectory approach. We find that the six-centered bond exchange reaction between the three hydrogen molecules do take place but with low reaction probability at translational energies much higher than anticipated on the basis of ab initio calculations. The preferred mechanism is found to be the bond exchange between the incoming molecule and one of the diatomic molecule in the dimer. The other molecule in the dimer merely acts as an anchor rather than actually taking part in the bond formation or breaking process. The detailed analysis of the trajectories reveal that these reactions have significant level of stereo-selectivity due to the planarity requirement of the six-centered transition state. The rate of enhancement of the reactivity due to the vibrational energy of the reactants is found to be similar to that of the translational energy. Institut Kimia Malaysia (IKM) 1998 Article REM application/pdf en http://irep.iium.edu.my/34912/1/MJC_1998.pdf Ibrahim Ali , Noorbatcha (1998) Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules. Malaysian Journal of Chemistry , 1 (1). pp. 43-56. ISSN 1511-2292 http://www.ikm.org.my/index.php?option=com_content&view=article&id=97&Itemid=114
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
Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
description The termolecular reaction between three hydrogen molecules is modelled as occurring between a dimer (H2)2 and a hydrogen molecule. The potential energy for these system is calculated on the basis of London-Eyring-Polanyi-Sato approach by adjusting the Sato parameter to reproduce the ab initio energy barrier of 69 kcal/mol for the six centered transition state involving the three hydrogen molecules. The dynamics of this reaction is studied using the quasi-classical trajectory approach. We find that the six-centered bond exchange reaction between the three hydrogen molecules do take place but with low reaction probability at translational energies much higher than anticipated on the basis of ab initio calculations. The preferred mechanism is found to be the bond exchange between the incoming molecule and one of the diatomic molecule in the dimer. The other molecule in the dimer merely acts as an anchor rather than actually taking part in the bond formation or breaking process. The detailed analysis of the trajectories reveal that these reactions have significant level of stereo-selectivity due to the planarity requirement of the six-centered transition state. The rate of enhancement of the reactivity due to the vibrational energy of the reactants is found to be similar to that of the translational energy.
format Article
author Ibrahim Ali , Noorbatcha
author_facet Ibrahim Ali , Noorbatcha
author_sort Ibrahim Ali , Noorbatcha
title Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
title_short Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
title_full Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
title_fullStr Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
title_full_unstemmed Quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
title_sort quasiclassical trajectory study of six-centered bond exchange reaction between hydrogen molecules
publisher Institut Kimia Malaysia (IKM)
publishDate 1998
url http://irep.iium.edu.my/34912/1/MJC_1998.pdf
http://irep.iium.edu.my/34912/
http://www.ikm.org.my/index.php?option=com_content&view=article&id=97&Itemid=114
_version_ 1643610702901936128
score 13.211869

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