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...
Saved in:
Main Authors: | , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
American Institute of Physics (AIP)
1986
|
Subjects: | |
Online Access: | http://irep.iium.edu.my/35143/1/JCP1986_SiH4.pdf http://irep.iium.edu.my/35143/ http://scitation.aip.org/content/aip/journal/jcp/84/8/10.1063/1.450056 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
id |
my.iium.irep.35143 |
---|---|
record_format |
dspace |
spelling |
my.iium.irep.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 REM 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 |
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 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/35143/1/JCP1986_SiH4.pdf http://irep.iium.edu.my/35143/ http://scitation.aip.org/content/aip/journal/jcp/84/8/10.1063/1.450056 |
_version_ |
1643610743325589504 |
score |
13.18916 |