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小木虫(金币+0.5):给个红包，谢谢回帖交流
cailianguo(金币+2):谢谢你，看了你的回复很有启发，有时间我试一试。 2010-12-15 14:03:27
Not the precise answer, but you could think this way:
Optimize the reactant and the transition state, calculate the reaction energy barrier (denotes E)..
let R*T ~= E, you can solve it for T..
More precisely:
Optimize the reactant and the transition state, meanwhile calculate thermo properties, then write the the reaction energy barrier at temperature T as E(T), a function of temperature.
let R*T = E(T), you can also solve it to get T..
Sorry if my method could be wrong, you better look up some literature, I was just talking to myself.. |
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