Multiple-Well Isomerization Diffusion Equation Solutions with a Shift and Invert Lanczos Algorithm

An RRKM/master equation model is constructed for the isomerization of cyclopropene. It is shown how the dense matrix of the master equation operator can be reduced to a banded form by a combination of diffusion equation approximation and equation rearrangement. The lowest eigenvalues and eigenvector...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 101; no. 32; pp. 5765 - 5769
Main Authors Gates, Kevin E, Robertson, Struan H, Smith, Sean C, Pilling, Michael J, Beasley, Martin S, Maschhoff, Kristyn J
Format Journal Article
LanguageEnglish
Published American Chemical Society 07.08.1997
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Summary:An RRKM/master equation model is constructed for the isomerization of cyclopropene. It is shown how the dense matrix of the master equation operator can be reduced to a banded form by a combination of diffusion equation approximation and equation rearrangement. The lowest eigenvalues and eigenvectors of the master equation, which are sufficient for simulation purposes, are rapidly found using shift and invert Lanczos based methods.
Bibliography:istex:412468EC9E2DE223212EF82BC922081716016DA2
Abstract published in Advance ACS Abstracts, June 15, 1997.
ark:/67375/TPS-VH0L2982-5
ISSN:1089-5639
1520-5215
DOI:10.1021/jp970481h