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Rate Constants and Kinetic Isotope Effects in the Reactions of Atomic Chlorine with n -Butane and Simple Alkenes at Room Temperature

โœ Scribed by Stutz, J.; Ezell, M. J.; Ezell, A. A.; Finlayson-Pitts, B. J.


Book ID
120494172
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
130 KB
Volume
102
Category
Article
ISSN
1089-5639

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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