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<DIV>(Because of the mistake I made due to not knowing the limitation of the size of the attachement, the previous emails are not complete. Now, the below one is complete.) </DIV>
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<DIV>Dear Vega Lew: <BR>From the reaction rate theory, you can estimate with the Arrhenius equation, with your activation energy value (0.2eV), I have made an estimation for you (please see the attachment). From my estimation, if you want to the reaction to occur within several pico-seconds, the temperature should be above about 1000 Kelvin (reaction time is proportional to the inverse of the reaction/jump frequency). (if the Zero point energy correction can not omitted, please add it in to the activation energy: E_ac=delta_E_p - E_ZPE). <BR>Best Wishes! <BR>Yours Sincerely <BR>L.F.Huang <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> Message: 1 <BR></FONT><FONT color=#444444>> Date: Sun, 22 Nov 2009 23:16:34 -0800 <BR></FONT><FONT color=#444444>> From: vega lew <BR></FONT><FONT color=#444444>> Subject: [Pw_forum] one more question about NEB and CP <BR></FONT><FONT color=#444444>> To: PWSCF Forum <BR></FONT><FONT color=#444444>> Message-ID: <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> Content-Type: text/plain; charset="iso-8859-1" <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> Dear all, <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> I used to perform NEB calculations to estimate the energy barrier for <BR></FONT><FONT color=#444444>> certain chemical reaction. <BR></FONT><FONT color=#444444>> The calculated activation barrier is about 0.2 eV. I want the see the <BR></FONT><FONT color=#444444>> reaction process during some pico-second of CP calculations. <BR></FONT><FONT color=#444444>> Do you think the reaction could happen in such a short time? and what <BR></FONT><FONT color=#444444>> temperature is suitable for jumping over the saddle point? <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> thank you for reading <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> best wishes, <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> vega <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> -- <BR></FONT><FONT color=#444444>> ================================================================================== <BR></FONT><FONT color=#444444>> Vega Lew ( weijia liu) <BR></FONT><FONT color=#444444>> Graduate student <BR></FONT><FONT color=#444444>> State Key Laboratory of Materials-oriented Chemical Engineering <BR></FONT><FONT color=#444444>> College of Chemistry and Chemical Engineering <BR></FONT><FONT color=#444444>> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China <BR></FONT><FONT color=#444444>> ****************************************************************************************************************** <BR></FONT><FONT color=#444444>> Email: <A href="mailto:vegalew@gmail.com">vegalew@gmail.com</A> <BR></FONT><FONT color=#444444>> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, <BR></FONT><FONT color=#444444>> Jiangsu, China <BR></FONT><FONT color=#444444>> <BR><BR><BR>------ <BR>====================================================================== <BR>L.F.Huang(黄良锋) ph.D candidate, DFT and phonon physics <BR>====================================================================== <BR>Add: Research Laboratory for Computational Materials Sciences, <BR>Instutue of Solid State Physics,the Chinese Academy of Sciences, <BR>P.O.Box 1129, Hefei 230031, P.R.China <BR>Tel: 86-551-5591464-328(office) <BR>Fax: 86-551-5591434 <BR>Web: <A href="http://theory.issp.ac.cn/" target=_blank>http://theory.issp.ac.cn</A< FONT><FONT color=#444444>> (website of our theory group) <BR><A href="http://www.issp.ac.cn/" target=_blank>http://www.issp.ac.cn</A< FONT><FONT color=#444444>> (website of our institute) <BR>====================================================================== <BR></DIV></FONT></A></FONT></FONT></div>
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