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Chemical Reactivity within Carbon Nanotubes: A Quantum Mechanical Study of the D + H2 → HD + H Reaction

✍ Scribed by Lu, T.; Goldfield, E.M.; Gray, S.K.

Book ID
125942306
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
251 KB
Volume
112
Category
Article
ISSN
1932-7447

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We present three-dlmenslonal quantllm mezhamcal calculations of the product state distnbuuons rn the H + D, + HD + D reacloo The two-potential formahsm of the dutorted-wave Born approxunation 1s used with the dIstorted potential taken to be the potential between the atom and the molecule when they a

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&I lbis paper are presented quantum mechanical I-initial and I-average cross sections and rate constants for the reactions: D + Hz(Ui = 0. 1) -HD(ur = 0. 1) + H. The calculations were done employing the iufiuile order sudden approximation It was found that the I-average total cross sections overlap