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Barrier Height for the Exchange Reaction F + HF → FH + F

✍ Scribed by Stephen V. O'Neil, Henry F. Schaefer and Charles F. Bender

Book ID
123651799
Publisher
National Academy of Sciences
Year
1974
Tongue
English
Weight
497 KB
Volume
71
Category
Article
ISSN
0027-8424

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Effect of spin contamination on the pred
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The role of spin contamination and quasidegeneracy in the energetics of a simple hydrogen abstraction reaction is studied by applying recently developed coupled-cluster (CC) methods to an exactly solvable model for the F + H 2 → HF + H reaction [C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 86

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Exact quantum mechanical transition probabilities have been calculated for the collinear reaction H f Fzfu = 0) + HF(u' < 11) + F by the state path sum method\_ The "best" extended LEPS surface of Jonathan et al. has been used. The results are in good agreemeat with experimental results and threedim