如何计算分子配合物中铜离子之间的磁作用

tianmafei

请教各位大神，审稿人要求量化计算一个8核分子配合物中铜离子的磁交换作用，我这个小白是完全不懂啊！附审稿人意见如下： The topology of the molecule could be viewed as a "ring" with two exchange coupling constants.
Authors could apply such model (or any other appropriate) to fit the magnetic data.
Ideally, one could perform broken symmetry DFT calculations to evaluate the intercopper interactions.

sobereva

一般就是利用高自旋态、对称破缺低自旋态的能量和 <S**2>来算，搜点相关文章看看了解细节