标题: Multiwfn中AIM盆分析得到的原子体积的算法咨询 [打印本页] 作者Author: qingqing1223 时间: 2019-6-10 17:33 标题: Multiwfn中AIM盆分析得到的原子体积的算法咨询 我在一篇文章中用到了大量AIM原子盆分析得到的原子体积数据。审稿人提出这样的问题：A key feature of the analysis are the atomic volumes. More detail is needed concerning the procedure for calculating the atomic volumes. Are the authors utilizing a spherical assumption? This could lead to erroneous results, particularly in the case of halogen atoms and atoms complexed to other atoms due to anisotropy.
请问社长我这样回答可以吗？谢谢！We get the atomic volumes by the software Multiwfn, which is based on the basin analysis of the Bader’s AIM theory. This is not utilizing a spherical assumption but defined to be a measure of the region of space enclosed by the intersection of the atomic surface of zero flux and a particular envelope of the 0.001a.u. charge density.