From owner-chemistry@ccl.net Sat Nov  5 16:00:00 2011
From: "Tymofii Nikolaienko tim_mail^^ukr.net" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: assessment of Quantum tunnelling
Message-Id: <-45832-111105155907-30398-2vasMp3RUHLwpnQKvALTKA,,server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail|*|ukr.net>
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Date: Sat, 05 Nov 2011 21:58:58 +0200
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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?
>