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) takenfrom imaginary mode of freq-job from GAMESS or GAUSSIAN. Is it correct?