What Is the Role of the Complexant in the Large First Hyperpolarizability of Sodide Systems Li(NH3)nNa (n ) 1-4)?
writer：Ying-Qi Jing, Zhi-Ru Li,* Di Wu, Ying Li, and Bing-Qiang Wang Feng Long Gu*
keywords：NLO the coordination number
source：期刊
Issue time：2006年
To explore the coordination number (around the cation) dependence of the nonlinear optical (NLO) properties
in alkalides, this paper studies the structures and large NLO responses of model alkalides, Li(NH3)nNa (n )
1-4). At the MP2/aug-cc-pVDZ level, the structural characteristic is determined to be that the Li-Na distance
increases (from 3.030 to 4.646 Å) with the increasing of the number of NH3 (n from 1 to 4).