The in-crystal polarizability of the fluoride ion
The in-crystal polarizability of the fluoride ion
复制标题
氟离子的晶内极化率
DOI：
10.1080/00268978300101651
复制
发表时间：
1983
期刊：
影响因子：
--
通讯作者：
P. Madden
中科院分区：
文献类型：
--
作者：
P. Fowler;P. Madden
用耦合Hartree-Fock理论和Moller-Plesset关联修正，得到了LiF晶体中F-离子极化率的从头算值。计算分离的静电晶体场的极化率和重叠的六个最近的Li+邻居的影响。我们发现α = 0·92 A3，与实验非常一致。关联贡献对晶体环境非常敏感。
An ab initio value of the polarizability of the F- ion in the LiF crystal has been found by coupled Hartree-Fock theory with Moller-Plesset correlation corrections. The calculation separates the effects on the polarizability of the electrostatic crystal field and overlap with the six nearest Li+ neighbours. We find α = 0·92 A3, in excellent agreement with experiment. The correlation contribution is very sensitive to the crystal environment.