From owner-chemistry@ccl.net Mon Nov 7 10:47:01 2011 From: "Jean Jules FIFEN julesfifen|,|gmail.com" To: CCL Subject: CCL:G: assessment of Quantum tunnelling Message-Id: <-45834-111107104456-28681-XhkwBJnMfZZXHxBnRJjVlA{=}server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=0016e6d3deac26cfeb04b126ef47 Date: Mon, 7 Nov 2011 16:44:45 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen~!~gmail.com] --0016e6d3deac26cfeb04b126ef47 Content-Type: text/plain; charset=ISO-8859-1 First of all, the Wigner formula that you present here is not correct ( The good expression should be 1+1/24(*h*|freq|/kT)^2). In addition, this formula is valid only in a special case (2*pi/h*|freq| >> 1/kT ). I submitted recent work going in that way. I will forward you the work as soon as it is accepted for publication. Hope this will help. On 5 November 2011 19:58, Eldar Mamin Yeldar443^^mail.ru < owner-chemistry=ccl.net> 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?> > > -- Jules. --0016e6d3deac26cfeb04b126ef47 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable First of all, the Wigner formula that you present here is not correct ( The= good expression should be 1+1/24(*h*|freq|/kT)^2). In addition, this formu= la is valid only in a special case (2*pi/h*|freq| >> 1/kT ). I submit= ted=A0 recent work going in that way. I will forward you the work as soon a= s it is accepted for publication.
Hope this will help.



On 5 Novembe= r 2011 19:58, Eldar Mamin Yeldar443^^mail.ru= <owner-che= mistry=ccl.net> wrote:

Sent to CCL by: "Eldar =A0Mamin" [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 temperatur= e

the problem is that my value is too high about 4% of rate constant
with is senceless, it is too high. I =A0use Wiegners formula =3D1+1/24(*h/k= T)^2
with (abaut 600cm^-1) taken
> from imaginary mode of freq-job from GAMESS or GAUSSIAN. Is it correct= ?



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--
Jules.
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