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Racing Carbon Atoms. Atomic Motion Reaction Coordinates and Structural Effects on Newtonian Kinetic Isotope Effects

โœ Scribed by Andujar-De Sanctis, Ivonne L.; Singleton, Daniel A.


Book ID
117994902
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
990 KB
Volume
14
Category
Article
ISSN
1523-7060

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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