Lithium Salt Electride with an Excess Electron PairsA Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability
作者：Fang Ma, Zhi-Ru Li,* Hong-Liang Xu, Zong-Jun Li, Ze-Sheng Li,* Yuriko Aoki, and Feng-Long gu
關鍵字：Nlo
論文來源：期刊
發(fā)表時間：2008年
A new lithium salt electride with an excess electron pair is designed, for the first time, by means of doping
two sodium atoms into the lithium salt of pyridazine. For this series of electride molecules, the structures
with all real frequencies and the static first hyperpolarizability (0) are obtained at the second-order
Møller-Plesset theory (MP2). Pyridazine H4C4N2 becomes the lithium salt of pyridazine Li-H3C4N2 as one
H atom is substituted by Li.