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铁杆木虫 (著名写手)

Wolf

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虫号: 2703115
注册: 2013-10-07
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专业: 光学

[求助] 有关CASTEP中的扩散

以下是我根据资料看到的搜索的过渡态的结果（castep）：想让虫友们帮忙分析下，从反应物到产物的能垒是多少？反过来从产物到反应物的能垒是多少？  下面的资料能看出些什么结果？希望能不吝赐教，才接触这块，希望能讲明白点，谢谢！

RMS gradient:                         0.09037 eV/A
Energy:                            -4823.41252 eV
Energy change:                         0.02746 eV
Cumulative number of energy/gradient calls:    44
+++++++++++++++++++++++++++++++++++++++++++++++++++++++

------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -4.82329073E+003  0.00000000E+000                      56.41  <-- SCF
   1  -4.82341252E+003 -1.73445904E+001 1.52231325E-002    56.44  <-- SCF
   2  -4.82341251E+003 -1.73445904E+001  -6.38486879E-007    56.50  <-- SCF
   3  -4.82341252E+003 -1.73446081E+001 8.02424090E-007    56.58  <-- SCF
   4  -4.82341251E+003 -1.73446098E+001  -4.34197543E-007    56.64  <-- SCF
------------------------------------------------------------------------ <-- SCF

Final energy, E          =  -4823.297915830    eV
Final free energy (E-TS) =  -4823.412514037    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -4823.355214934    eV

+++++++++++++++++++++++++++++++++++++++++++++++++++++++
Transition State Found!
Energy of reactant:                -4823.43108 eV
Energy of product:                -4824.24164 eV
Energy of transition state:       -4823.41252 eV
Location of transition state:          0.25834
Barrier from reactant:                0.01856 eV
Barrier from product:                   0.82912 eV
Energy of reaction:                   -0.81056 eV

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