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dc.creatorJenks, Richard Leeen_US
dc.descriptionDue to the character of the original source materials and the nature of batch digitization, quality control issues may be present in this document. Please report any quality issues you encounter to, referencing the URI of the item.en_US
dc.descriptionIncludes bibliographical references: p. 39-41.en_US
dc.descriptionIssued also on microfiche from Lange Micrographics.en_US
dc.description.abstractFundamental Kinetic Model' provides an alternative method for collecting rate constant data of elementary reactions when experimental observation is unavailable. A standard procedure of PMP4/6-3 IG*//UHF/6-3 IG* ab initio calculations of reactants and transition states provide the necessary information to calculate rate constants based upon conventional transition state theory and the Arrhenius equation. Unfortunately, this method yields erratic data. Ab initio energy calculations can vary drastically at different theory levels and basis sets. Even a small difference wi 'II result in large changes to the rate constant due to the exponential energy dependence of the Arrhenius equation. Therefore, a standardized theory level and basis set is currently unreasonable. Further, high level calculations require tremendous amounts of computer time, even when using the fastest available processors. Therefore, due to the time constraints of calculations and the ability to generate only approximate results at best, this method is recommended only when no other data is available.en_US
dc.publisherTexas A&M Universityen_US
dc.rightsThis thesis was part of a retrospective digitization project authorized by the Texas A&M University Libraries in 2008. Copyright remains vested with the author(s). It is the user's responsibility to secure permission from the copyright holder(s) for re-use of the work beyond the provision of Fair Use.en_US
dc.subjectchemical engineering.en_US
dc.subjectMajor chemical engineering.en_US
dc.titleFundamental Kinetic Modeling: ab initio rate constant calculations of elementary reactionsen_US
dc.typeThesisen_US engineeringen_US
dc.format.digitalOriginreformatted digitalen_US

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