Dynamics of unimolecular dissociation of silylene

The semiempirical valence‐bond surface formulated by Viswanathan e t a l. [J. Phys. Chem. 8 9, 1428 (1985)] for the unimolecular dissociation of SiH2 has been fitted to an analytical function of the type suggested by Murrell and co‐workers [J. Phys. Chem. 8 8, 4887 (1984)]. The fitted surface accura...

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Main Authors:	Ibrahim Ali , Noorbatcha, L.M., Raff, D.L, Thompson, R., Viswanathan
Format:	Article
Language:	English
Published:	American Institute of Physics (AIP) 1986
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/1/JCP1986_SiH4.pdf

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recordtype	eprints
spelling	iium-351432014-02-21T00:52:01Z http://irep.iium.edu.my/35143/ Dynamics of unimolecular dissociation of silylene Ibrahim Ali , Noorbatcha L.M., Raff D.L, Thompson R., Viswanathan QD Chemistry The semiempirical valence‐bond surface formulated by Viswanathan e t a l. [J. Phys. Chem. 8 9, 1428 (1985)] for the unimolecular dissociation of SiH2 has been fitted to an analytical function of the type suggested by Murrell and co‐workers [J. Phys. Chem. 8 8, 4887 (1984)]. The fitted surface accurately represents most of the experimental and CI results. The dynamics of the unimolecular dissociation of SiH2 to form Si and H2 have been investigated by classical trajectory methods on this fitted surface. The effect of describing the initial state of the molecule using normal and local mode approximations has been studied. In spite of the presence of the heavier atom, no bond or mode specificity is observed. The product energy distribution is found to be statistical. Using the RRK model, the high‐pressure limiting rate coefficient is found to be k(T,∞)=3.38×101 2 exp[−61.6 kcal mol− 1/RT] s− 1, which is less than the dissociation rate for SiH4. This has been attributed to the higher activation energy for SiH2 and to a statistical factor. American Institute of Physics (AIP) 1986-04-15 Article PeerReviewed application/pdf en http://irep.iium.edu.my/35143/1/JCP1986_SiH4.pdf Ibrahim Ali , Noorbatcha and L.M., Raff and D.L, Thompson and R., Viswanathan (1986) Dynamics of unimolecular dissociation of silylene. Journal of Chemical Physics , 84 (8). pp. 4341-4346. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/84/8/10.1063/1.450056 DOI: 10.1063/1.450056
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 L.M., Raff D.L, Thompson R., Viswanathan Dynamics of unimolecular dissociation of silylene
description	The semiempirical valence‐bond surface formulated by Viswanathan e t a l. [J. Phys. Chem. 8 9, 1428 (1985)] for the unimolecular dissociation of SiH2 has been fitted to an analytical function of the type suggested by Murrell and co‐workers [J. Phys. Chem. 8 8, 4887 (1984)]. The fitted surface accurately represents most of the experimental and CI results. The dynamics of the unimolecular dissociation of SiH2 to form Si and H2 have been investigated by classical trajectory methods on this fitted surface. The effect of describing the initial state of the molecule using normal and local mode approximations has been studied. In spite of the presence of the heavier atom, no bond or mode specificity is observed. The product energy distribution is found to be statistical. Using the RRK model, the high‐pressure limiting rate coefficient is found to be k(T,∞)=3.38×101 2 exp[−61.6 kcal mol− 1/RT] s− 1, which is less than the dissociation rate for SiH4. This has been attributed to the higher activation energy for SiH2 and to a statistical factor.
format	Article
author	Ibrahim Ali , Noorbatcha L.M., Raff D.L, Thompson R., Viswanathan
author_facet	Ibrahim Ali , Noorbatcha L.M., Raff D.L, Thompson R., Viswanathan
author_sort	Ibrahim Ali , Noorbatcha
title	Dynamics of unimolecular dissociation of silylene
title_short	Dynamics of unimolecular dissociation of silylene
title_full	Dynamics of unimolecular dissociation of silylene
title_fullStr	Dynamics of unimolecular dissociation of silylene
title_full_unstemmed	Dynamics of unimolecular dissociation of silylene
title_sort	dynamics of unimolecular dissociation of silylene
publisher	American Institute of Physics (AIP)
publishDate	1986
url	http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/ http://irep.iium.edu.my/35143/1/JCP1986_SiH4.pdf
first_indexed	2023-09-18T20:50:28Z
last_indexed	2023-09-18T20:50:28Z
_version_	1777409960438661120

Dynamics of unimolecular dissociation of silylene

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