[Pw_forum] one more question about NEB and CP

[vega lew]

Dear all,

I used to perform NEB calculations to estimate the energy barrier for
certain chemical reaction.
The calculated activation barrier is about 0.2 eV. I want the see the
reaction process during some pico-second of CP calculations.
Do you think the reaction could happen in such a short time?  and what
temperature is suitable for jumping over the saddle point?

thank you for reading

best wishes,

vega

-- 
==================================================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091122/f869793a/attachment.html>