A Dependence on the Petal Number of the Static and Dynamic First Hyperpolarizability for Electride Molecules: Many-Petal-Shaped Li-Doped Cyclic Polyamines
作者：Zong-Jun Li, Zhi-Ru Li,* Fang-Fang Wang, Cheng Luo, Fang Ma, Di Wu, Qin Wang, and Xu-Ri Huang*
關(guān)鍵字：NLO
論文來源：期刊
發(fā)表時間：2009年
Doping Li atom into higher flexible cyclic polyamines with many amine unit petals (ethyleneimine) forms
the n-petal-shaped Li-doped cyclic polyamines (n ) 3-5). Three structures, referred to as three-petal-shaped
Li-[9]aneN3, four-petal-shaped Li-[12]aneN4, and five-petal-shaped Li-[15]aneN5, with all-real frequencies
are obtained at the MP2/6-31+G(d) level.