Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system

Schranz, H. W., Smith, S. C., Mebel, A. M. and Lin, S. H. (2002) Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system. Journal of Chemical Physics, 117 15: 7055-7067. doi:10.1063/1.1506307

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads
UQ62309_OA.pdf Full text (open access) application/pdf 774.44KB 0

Author Schranz, H. W.
Smith, S. C.
Mebel, A. M.
Lin, S. H.
Title Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2002-10
Sub-type Article (original research)
DOI 10.1063/1.1506307
Open Access Status File (Publisher version)
Volume 117
Issue 15
Start page 7055
End page 7067
Total pages 13
Place of publication Lancaster, Pa.
Publisher American Institute of Physics
Collection year 2002
Language eng
Subject C1
250603 Reaction Kinetics and Dynamics
780102 Physical sciences
0399 Other Chemical Sciences
Abstract Complex chemical reactions in the gas phase can be decomposed into a network of elementary (e.g., unimolecular and bimolecular) steps which may involve multiple reactant channels, multiple intermediates, and multiple products. The modeling of such reactions involves describing the molecular species and their transformation by reaction at a detailed level. Here we focus on a detailed modeling of the C(P-3)+allene (C3H4) reaction, for which molecular beam experiments and theoretical calculations have previously been performed. In our previous calculations, product branching ratios for a nonrotating isomerizing unimolecular system were predicted. We extend the previous calculations to predict absolute unimolecular rate coefficients and branching ratios using microcanonical variational transition state theory (mu-VTST) with full energy and angular momentum resolution. Our calculation of the initial capture rate is facilitated by systematic ab initio potential energy surface calculations that describe the interaction potential between carbon and allene as a function of the angle of attack. Furthermore, the chemical kinetic scheme is enhanced to explicitly treat the entrance channels in terms of a predicted overall input flux and also to allow for the possibility of redissociation via the entrance channels. Thus, the computation of total bimolecular reaction rates and partial capture rates is now possible. (C) 2002 American Institute of Physics.
Keyword Physics, Atomic, Molecular & Chemical
Transition-state Theory
Intermolecular Energy-transfer
Channel Unimolecular Reactions
Master Equation Analysis
Crossed-beam Reaction
Hydrocarbon Molecules
N-c4h3 Formation
Nh2+no Reaction
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 7 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 7 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 14 Aug 2007, 17:47:34 EST