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- W1994262007 abstract "A theoretical study has been conducted to clarify the discrepancy between ab initio predictions of the entrance channel barrier in the F + H2 reaction and the experimentally observed thresholds for product formation. New results using two different models are in better agreement with the experimental excergicity and predict a zero-point energy corrected barrier of 2.0 kcal mol−1. Estimates of the resulting reaction cross section and thermal activation energy suggest that this value differs from experiment by about 0.5 kcal mol−1. The theoretically predicted isotope effect on the thermal activation energy is larger than either of the recently suggested experimental values, which, however, are subject to large uncertainties." @default.
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- W1994262007 date "1985-02-01" @default.
- W1994262007 modified "2023-09-23" @default.
- W1994262007 title "Further theoretical examination of the F + H2 entrance channel barrier" @default.
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- W1994262007 doi "https://doi.org/10.1016/0009-2614(85)85042-9" @default.
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