Dynamics of the termolecular (HF+HF+HF) reaction

The termolecular interaction among three hydrogen fluoride molecules has been modeled as taking place between a hydrogen fluoride dimer (HF)â‚‚ and a hydrogen fluoride molecule. An accurate multi-dimensional potential energy surface (PES) that can fully describe the interaction among the three react...

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Main Author:	Ibrahim Ali , Noorbatcha
Format:	Article
Language:	English
Published:	Universiti Malaya 2006
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/34907/ http://irep.iium.edu.my/34907/ http://irep.iium.edu.my/34907/1/MJS_2006.pdf

id	iium-34907
recordtype	eprints
spelling	iium-349072014-02-12T01:00:31Z http://irep.iium.edu.my/34907/ Dynamics of the termolecular (HF+HF+HF) reaction Ibrahim Ali , Noorbatcha QD Chemistry The termolecular interaction among three hydrogen fluoride molecules has been modeled as taking place between a hydrogen fluoride dimer (HF)â‚‚ and a hydrogen fluoride molecule. An accurate multi-dimensional potential energy surface (PES) that can fully describe the interaction among the three reacting molecules is still not available. We have overcome this problem by calculating the PES of this system using the London-Eyring-Polanyi-Sato (LEPS) formulation. The energy barriers and well depths are in good agreement with ab initio calculations. We have adopted the quasi-classical trajectory (QCT) method to simulate the dynamics of the six-centered hydrogen bond exchange reaction. In this paper we present our formulation of the QCT approach to simulate this reaction in which over 100,000 trajectories have been computed. Opacity ,functions and reaction cross section for reactive trajectories are reported. We find that the six-centered bond exchange reaction between the three HF molecules do take place but with low probability. Assisted six-centered reactions and monomer exchange reactions also take place to a greater extent. Vibrational excitation of reactants also play an important role in the enhancement of reactivity. Universiti Malaya 2006-05-18 Article PeerReviewed application/pdf en http://irep.iium.edu.my/34907/1/MJS_2006.pdf Ibrahim Ali , Noorbatcha (2006) Dynamics of the termolecular (HF+HF+HF) reaction. Malaysian Journal of Science, 25 (1). pp. 89-98. ISSN 1394-3065 http://e-journal.um.edu.my/public/issue-view.php?id=276&journal_id=58#
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Ibrahim Ali , Noorbatcha Dynamics of the termolecular (HF+HF+HF) reaction
description	The termolecular interaction among three hydrogen fluoride molecules has been modeled as taking place between a hydrogen fluoride dimer (HF)â‚‚ and a hydrogen fluoride molecule. An accurate multi-dimensional potential energy surface (PES) that can fully describe the interaction among the three reacting molecules is still not available. We have overcome this problem by calculating the PES of this system using the London-Eyring-Polanyi-Sato (LEPS) formulation. The energy barriers and well depths are in good agreement with ab initio calculations. We have adopted the quasi-classical trajectory (QCT) method to simulate the dynamics of the six-centered hydrogen bond exchange reaction. In this paper we present our formulation of the QCT approach to simulate this reaction in which over 100,000 trajectories have been computed. Opacity ,functions and reaction cross section for reactive trajectories are reported. We find that the six-centered bond exchange reaction between the three HF molecules do take place but with low probability. Assisted six-centered reactions and monomer exchange reactions also take place to a greater extent. Vibrational excitation of reactants also play an important role in the enhancement of reactivity.
format	Article
author	Ibrahim Ali , Noorbatcha
author_facet	Ibrahim Ali , Noorbatcha
author_sort	Ibrahim Ali , Noorbatcha
title	Dynamics of the termolecular (HF+HF+HF) reaction
title_short	Dynamics of the termolecular (HF+HF+HF) reaction
title_full	Dynamics of the termolecular (HF+HF+HF) reaction
title_fullStr	Dynamics of the termolecular (HF+HF+HF) reaction
title_full_unstemmed	Dynamics of the termolecular (HF+HF+HF) reaction
title_sort	dynamics of the termolecular (hf+hf+hf) reaction
publisher	Universiti Malaya
publishDate	2006
url	http://irep.iium.edu.my/34907/ http://irep.iium.edu.my/34907/ http://irep.iium.edu.my/34907/1/MJS_2006.pdf
first_indexed	2023-09-18T20:50:11Z
last_indexed	2023-09-18T20:50:11Z
_version_	1777409942166175744

Dynamics of the termolecular (HF+HF+HF) reaction

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