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Microcomputer Calculation of Theoretical Pre-Exponential Factors for Bimolecular Reactions.
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Venugopalan, Mundiyath – Journal of Computers in Mathematics and Science Teaching, 1991
Described is the application of microcomputers to predict reaction rates based on theoretical atomic and molecular properties taught in undergraduate physical chemistry. Listed is the BASIC program which computes the partition functions for any specific bimolecular reactants. These functions are then used to calculate the pre-exponential factor of…
Descriptors: Atomic Structure, Atomic Theory, Chemical Reactions, Chemistry