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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

โœ Scribed by Garrett, Bruce C.; Truhlar, Donald G.; Bowman, Joel M.; Wagner, Albert F.; Robie, Daniel.; Arepalli, Sivaram.; Presser, Nathan.; Gordon, Robert J.


Book ID
126323366
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
307 KB
Volume
108
Category
Article
ISSN
0002-7863

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Direct ab initio dynamic calculations are performed on the reactions of atomic hydrogen with GeD(n)(CH(3))(4-n) (n = 1-4) over the temperature range 200-2000 K at the PMP4SDTQ/6-311 +G(3df,2p)//MP2/6-31 +G(d) (for n = 2-4) and G2//MP2/6-31 +G(d) (for n = 1) levels. The corresponding k(H)/k(D) ratios