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Ab initio study on carbon Kinetic Isotope Effect (KIE) in the reaction of CH4+Cl•

✍ Scribed by Noriyuki Tanaka; Yitian Xiao; Antonio C. Lasaga

Publisher
Springer Netherlands
Year
1996
Tongue
English
Weight
834 KB
Volume
23
Category
Article
ISSN
0167-7764

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✦ Synopsis

Recent studies suggest that the destruction of methane by Cl* in the marine boundary layer could be accounted for as another major sink besides the methane destruction by OH l . High level ab initio molecular orbital calculations have been carried out to study the CH4 + Cl l reaction, the carbon Kinetic Isotope Effect (KIE) is calculated using Conventional Transition-State Theory (CTST) plus Wigner and Eckart semiclassical tunneling corrections. The calculated KIE is around 1.026 at 300 K and has a small temperature variation. This is by far the largest KIE among different processes involving atmospheric methane destruction (e.g., OH l , soil). A calculated mass balance of atmospheric methane including the KIE for the CH4 + Cl l reaction is found to favor those methane budgets with enhanced biological methane sources, which have relatively lighter carbon isotope composition.

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