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标题: 求助：聚合物分子（纤维素类）和锂离子结合能计算问题 [打印本页]
作者Author: lution_sh 时间: 2022-4-30 14:37
标题: 求助：聚合物分子（纤维素类）和锂离子结合能计算问题
sob老师在2016年3月8日的一条帖子中解释过“算吸附能只不过是计算结合能的一个特例罢了，是对于表面与小分子之间的结合而言的，都是ΔE=E(C)-E(A)-E(B)。”http://bbs.keinsci.com/thread-2808-1-1.html
ΔE=E（产物）-E（反应物1）-E（反应物2），基于这条的理解，看文献的时候就迷惑了，以下为原文、图（https://doi.org/10.1016/j.ensm.2021.11.022）
Thecalculations were performed in the Gaussian 09 software package, using thedensity functional theory method and the hybrid function B3LYP. Firstly, theball and stick models of the CMC-Na and CMC-Li were constructed in GaussView6.0 software. The 6-31+G (d,p) level was selected for geometric optimization toobtain the configuration with the lowest potential energy surface. And thefrequency analysis of the geometrically optimized structure was carried out to obtainthe micro information of charge density and orbital distribution.Secondly, the 6-31G level was used to perform the geometric optimization andfrequency analysis on the corresponding CMC of CMC-Na and CMC-Li. The solvatedLi+ is complexed with polar functional groups (C=O) of CMC. To elucidate thestability of CMC-Li infiltrated with the solvated Li+, the migrationstate of Li+ in the CMC layer are simulated and the binding energywere evaluated through density functional theory (DFT) calculation. Based onthis, the binding energy of infiltrated CMC-Na and infiltrated CMC-Li arecalculated.
我产生的问题就是：论文的计算的结合能，用E（反应物）减去了E（产物），还加上了E（CMC-H），这是为什么？这和最开始提到的公式不符，另外加上的E（CMC-H）的意义是什么？
作者Author: wzkchem5 时间: 2022-4-30 15:12
说明文献计算的不是结合能。不是所有叫ΔE的都是结合能，有的物理量虽然也用ΔE表示，但是不是结合能。
作者Author: lution_sh 时间: 2022-4-30 15:20
感谢你的回复。我也在尝试重复文献中的计算过程，-1076.52Ha能在SCF字头处找到，只是E（CMC-H）得不到重复
作者Author: lution_sh 时间: 2022-9-23 16:20
本帖最后由 lution_sh 于 2022-9-23 16:23 编辑
这文章！
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