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Theoretical modeling demonstrates enhanced accuracy for rate constant predictions in ion–molecule reactions, suggesting improved modeling of isotopic fractionation.
The rate constants for some isotopically labelled ion–molecule reactions are examined theoretically by comparing a simple model calculation suggested recently by Henchman and Paulson with those based on a more general treatment developed by the present authors. The more general model is shown to give more accurate results.
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Turulski et al. (1991) studied this question.
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