标题: 求助 请教催化的能量跨度模型的问题 [打印本页] 作者Author: xmuqyj 时间: 2024-3-11 16:33 标题: 求助 请教催化的能量跨度模型的问题 (, 下载次数 Times of downloads: 14)
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请问为什么可以把红色的I2作为反应的TDI？红色的I2和绿色的T3在反应上根本不连接啊？看了文章，也没看懂。
原文：The last key factor to consider is the comparison of two
competing cycles that share states, like in Figure 13A. This
example showsa profile with twocompetingmechanisms in
connected cycles that lead to the same final product. Calcu-
lating relative δE's for the alternative mechanisms will lead
to an error. As in the Curtin-Hammett principle,18 the TDI
and the TDTS are shared states for both cycles and corre-
spond to the most stable intermediates and TS. In the model
of Figure 13, the TDI is I2
0 and the TDTS is T3, thus mixing the
red and the green pathways (Figure 13B).
文章：https://doi.org/10.1021/ar1000956 作者Author: Valencia 时间: 2024-3-11 18:15
从I1转化为I2'的能垒比转化为I2的能垒低啊，所以作者认为会生成I2’吧 但是我也不知道为什么I2'到I3的过渡态也是T3作者Author: sobereva 时间: 2024-3-12 09:36
当前问题没体现出和VASP有任何直接联系，发帖时不要选择VASP分类，这次给你改了，以后注意