CCL:G: assessment of Quantum tunnelling

 Sent to CCL by: Tymofii Nikolaienko []
 Dear Eldar!
I would highly recommend you the following paper "Parabolic Tunneling Calculations": Skodje R. T., Truhlar D. G. // J. Phys. Chem. – 1981. – 85. – P. 624-628. The "Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions" [ J. Phys. Org. Chem. 2010, 23 660–676 ] might be also of interest.
 P.S. Feel free to contact me via directly as well.
 Best regards
 05.11.2011 20:58, Eldar Mamin Yeldar443^^ wrote:
 Sent to CCL by: "Eldar  Mamin" []
 Deat CCL community
 Can anyone help me to assess Quantum tunnelling effect
 in my reaction - cycloaddition of ozone with double bond at room temperature
 the problem is that my value is too high about 4% of rate constant
 with is senceless, it is too high. I  use Wiegners formula =1+1/24(*h/kT)^2
 with (abaut 600cm^-1) taken
 from imaginary mode of freq-job from GAMESS or GAUSSIAN. Is it correct?