CCL:G: assessment of Quantum tunnelling
- From: "Eldar Mamin" <Yeldar443\a/mail.ru>
- Subject: CCL:G: assessment of Quantum tunnelling
- Date: Sat, 5 Nov 2011 14:58:40 -0400
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?