Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2+TCNQ(M = Li, Na, K)
writer：Zong-Jun Li, F-FWang, Z-R Li,* H-L Xu,a X R Huang,D Wu,W Chen, G-T Yu,F-L Gu,Y Aoki
keywords：NLO TCNQ
source：期刊
Issue time：2008年
The interesting radical ion pair salts M2+TCNQ (M = Li, Na, K) are a particular class of
charge transfer complexes with excess electron. The ground states of these complexes are triplet.
The C2v symmetry geometrical structures of the M2+TCNQ (M = Li, Na, K) with all-real
frequencies are obtained at the density functional theory (DFT) B3LYP/6-31+G(d) level. All
calculations of electric properties in this paper have been carried out at the restricted open-shell
second order Møller–Plesset perturbation theory (ROMP2) level.