Close-Coupling and Coupled States Scattering Calculations Applied to Collisions of Methane With Rare Gases
Phillips, Timothy Roger
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https://hdl.handle.net/2142/77316
Description
Title
Close-Coupling and Coupled States Scattering Calculations Applied to Collisions of Methane With Rare Gases
Author(s)
Phillips, Timothy Roger
Issue Date
1988
Doctoral Committee Chair(s)
Secrest, Don,
Department of Study
Chemical Engineering
Discipline
Chemical Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Physics, Molecular
Language
eng
Abstract
Close-coupling and coupled states scattering calculations are applied to helium methane and neon-methane collisions. State-to-state and total differential cross sections calculated in the coupled states approximation are found to be in at least rough qualitative agreement with the close-coupling results, making the coupled states approximation a useful tool for analyzing particular scattering systems. The theoretical cross sections are compared to experimental measurements and are found to agree in part. The close-coupling calculations of helium-methane scattering show that some disagreements which are observed between the measured helium-methane differential cross sections and coupled states calculations cannot be due to the coupled states approximation. The close coupling calculation of neon-methane scattering and the failure of a thorough search for a neon-methane interaction potential which will fit theory fully to experiment show that disagreements which are observed between the measured neon-methane differential cross sections and coupled states calculations can be due neither to the coupled states approximation nor to the interaction potential. Comparison the results of coupled-states calculations which include closed rotational channels to the results of calculations which neglect them show that these closed channels have a slight influence on the calculated cross sections. The neglect of vibrational closed channels is suggested to be a possible source of disagreement between theory and experiment.
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