Numerical Methods in Reaction Rate Theory

Frankcombe, Terry James (2002). Numerical Methods in Reaction Rate Theory PhD Thesis, School of Molecular and Microbiological Sciences, The University of Queensland.

       
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Author Frankcombe, Terry James
Thesis Title Numerical Methods in Reaction Rate Theory
School, Centre or Institute School of Molecular and Microbiological Sciences
Institution The University of Queensland
Publication date 2002
Thesis type PhD Thesis
Supervisor Prof Sean Smith
Total pages 359
Collection year 2002
Subjects L
250699 Theoretical and Computational Chemistry not elsewhere classified
780103 Chemical sciences
Abstract/Summary Numerical methods are often required to solve chemical problems, either to verify theoretical models or to access information that is not readily available experimentally. This thesis deals with both situations, though in differing levels of detail. A major component of this thesis is devoted to developing new methods to determine a full eigendecomposition of the matrices derived from "low temperature" unimolecular master equations. When transient behaviour is of interest achieving relative accuracy for more than just the eigenvector corresponding to the smallest eigenvalue is of central importance. Three new methods are presented. The first is based on a weighted implementation of subspace projection methods, in this case explored for the well-known Arnoldi method. This weighted inner product subspace projection methodology is demonstrated to
Keyword master equation
matrix methods
EGME
gas phase
nonequilibrium
kinetics
spectral
eigenvalues
eigenvectors
HONE
ERS
Nesbet
WIPSP
subspace projection
relative accuracy
precision
MPFUN
quadruple precision
double precision
Chebyshev
Lanczos
Arnoldi
coal
graphene
carbon
ab initio
B3LYP
gasification

 
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Created: Fri, 21 Nov 2008, 17:44:30 EST