From owner-chemistry@ccl.net Mon Mar 21 10:32:00 2011
From: "RD Miles rdmsgl!A!gmail.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: Pressure dependence in reaction rate kinetics calculations
Message-Id: <-44169-110321094548-13735-lpniXhCdMNwtUyzmWHAH3g{:}server.ccl.net>
X-Original-From: RD Miles <rdmsgl__gmail.com>
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Date: Mon, 21 Mar 2011 09:42:55 -0400
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Sent to CCL by: RD Miles [rdmsgl^gmail.com]
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I have been working on calculating reaction rate constants at the low
pressure limit using TST type methodologies. However, I need to understand
how to transition into calculations for high pressure systems.

Could you recommend any references that deal specifically with the pressure
dependence of reaction rate constants, and how it is addressed in
computational chemistry?

Questions I have are:

   - Can TST based methods be adapted to high pressure systems?
   - What is meant by "3 body reactions" in many kinetics mechanisms?
   - What is meant by the pressure dependence "fall-off" in some reaction
   rate constant descriptions?

Any help on this subject would be greatly appreciated.

-RD

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I have been working on calculating reaction rate constants at the low press=
ure limit using TST type methodologies. However, I need to understand how t=
o transition into calculations for high pressure systems.<div><br></div>


<div>Could you recommend any references that deal specifically with the pre=
ssure dependence of reaction rate constants, and how it is addressed in com=
putational chemistry?</div><div><br></div><div>Questions I have are:</div>


<div><ul><li>Can TST based methods be adapted to high pressure systems?</li=
><li>What is meant by &quot;3 body reactions&quot; in many kinetics mechani=
sms?</li><li>What is meant by the pressure dependence &quot;fall-off&quot; =
in some reaction rate constant descriptions?</li>


</ul><div>Any help on this subject would be greatly appreciated.</div></div=
><div><br></div><div>-RD</div>

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From owner-chemistry@ccl.net Mon Mar 21 19:37:01 2011
From: "Dario Fernando Coral ferchocoralg16 ~ gmail.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: G09 in windows 7
Message-Id: <-44170-110321193532-5892-Tjr/qfxC1E3e0wIUzAt2Sg%x%server.ccl.net>
X-Original-From: "Dario Fernando Coral" <ferchocoralg16.%x%.gmail.com>
Date: Mon, 21 Mar 2011 19:35:30 -0400


Sent to CCL by: "Dario Fernando Coral" [ferchocoralg16###gmail.com]
Regards

I have been running G09W in Windows 7. Lately, my machine has restarted during my calculates so, i suspect that is because G09W is not compatible with the operative system. However, i am not sure.

If anyone knows the reason of this problem or have suggestions, please let me know. 

Thanks in advance. 

Dario Fernando Coral Obando
Chemistry Student
Universidad de Nario, Pasto, Colombia