Theoretical study on superalkali (Li3) in ammonia: novel alkalides with considerably large first hyperpolarizabilities.

@article{Sun2014TheoreticalSO,
  title={Theoretical study on superalkali (Li3) in ammonia: novel alkalides with considerably large first hyperpolarizabilities.},
  author={Wei-Ming Sun and Di Wu and Ying Fang Li and Zhi-Ru Li},
  journal={Dalton transactions},
  year={2014},
  volume={43 2},
  pages={486-94}
}
Superalkali Li3 dissolved in gaseous ammonia is investigated by density functional theory. Similar to the lithium atom, Li3 can coordinate up to four ammonia molecules. Among the structural isomers of Li3(NH3)n (n = 1-4), the one with separately distributed NH3 ligands is preferred. Most of the Li3(NH3)n species possess the alkalide characteristics and… CONTINUE READING