CCL:G: assessment of Quantum tunnelling

[Tymofii Nikolaienko <tim_mail|*|ukr.net>]

 Sent to CCL by: Tymofii Nikolaienko [tim_mail::ukr.net]
 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 tim_mail_._ukr.net directly as well.
 Best regards
 Tymofii
 05.11.2011 20:58, Eldar Mamin Yeldar443^^mail.ru wrote:
>  Sent to CCL by: "Eldar  Mamin" [Yeldar443.:.mail.ru]
>  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?