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Castep過渡態(tài)尋找
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讀到一篇研究Pt催化氧化CO的文獻中說他這樣尋找過渡態(tài)的: In this approach, we keep the C-O(a) distance fixed at preselected values, and minimize the total energy with respect to all remaining orthogonal degrees of freedom. In particular this means that the molecules are free to rotate and translate subject to the above constraint, and in addition the surface Pt atoms are allowed to relax. The transition state (TS) is identified by requiring (a) that the ionic forces at the TS vanish and (b) that the TS is a maximum along the reaction coordinate [i.e., C-O(a) distance], but a minimum with respect to all remaining degrees of freedom. The resulting pathway gave a smooth passage from the initial to final state, which is shown in a series of snapshots in Fig. 2. 這段的意思是不是這樣的?:固定C-O鍵的鍵長,其他的都不限制,然后在不同的鍵長下進行表面結構的優(yōu)化,得到不同鍵長下表面優(yōu)化后的能量,然后這些能量對鍵長的作圖就是反應歷程中能量的變化,其中能量最高點就是達到過渡的activation barrier。 我知道Castep本身有自動尋找過渡態(tài)的方法,那它使用的方法是不是上述? |
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